Publications

1. R. J. Bartlett and Y. Öhrn, “How quantitative is the concept of maximum overlap?” Theoret. Chim. Acta 21, 215-234 (1971).
2. R. J. Bartlett and E. J. Brändas, “Geometric sumrule and the reduced partitioning procedure,” Int. J. Quantum Chem. Symp. 5, 151-159 (1971).
3. E. J. Brändas and R. J. Bartlett, “Reduced partitioning technique for configuration interaction calculations using Padé approximants and inner-projections,” Chem. Phys. Lett. 8, 153-156 (1971).
4. R. J. Bartlett and E. J. Brändas, “Reduced partitioning procedure in configuration interaction studies. I. Ground states,” J. Chem. Phys. 56, 5467-5477 (1972).
5. R. J. Bartlett and E. J. Brändas, “Reduced partitioning procedure in configuration interaction studies. II. Excited states,” J. Chem. Phys. 59, 2032-2042 (1973).
6. R. J. Bartlett, J. C. Bellum and E. J. Brändas, “The treatment of correlation effects in second-order properties,” Int. J. Quantum Chem. Symp. 7, 449-462 (1973).
7. R. J. Bartlett and D. M. Silver, “Correlation energy in LiH, BH, and HF with many-body perturbation theory using Slater-type atomic orbitals,” Int. J. Quantum Chem. Symp.8, 271-276 (1974).
8. R. J. Bartlett and D. M. Silver, “Pair-correlation energies in sodium hydride with many-body perturbation theory,” Phys. Rev. A 10, 1927-1931 (1974). Erratum: Phys. Rev. A 13 (2), 912 (1976).
9. R. J. Bartlett and D. M. Silver, “Many-body perturbation theory applied to hydrogen fluoride,” Chem. Phys. Lett. 29, 199-203 (1974).
10. R. J. Bartlett and H. Weinstein, “Theoretical treatment of multiple site reactivity in large molecules,” Chem. Phys. Lett. 30, 441-447 (1975).
11. R. J. Bartlett and D. M. Silver, “Many-body perturbation theory applied to electron pair correlation energies. I. Closed-shell first-row diatomic hydrides,” J. Chem. Phys. 62, 3258-3268 (1975). Erratum: J. Chem. Phys. 64 (3) 1260 (1976).
12. R. J. Bartlett and D. M. Silver, “Some aspects of diagrammatic perturbation theory,” Int. J. Quantum Chem. Symp. 9, 183-198 (1975).
13. D. M. Silver and R. J. Bartlett, “Modified potentials in many-body perturbation theory,” Phys. Rev. A 13, 1-12 (1976).
14. T.-S. Nee, R. G. Parr and R. J. Bartlett, “Direct determination of the rotational barrier in ethane using perturbation theory,” J. Chem. Phys. 64, 2216-2225 (1976).
15. G. Blyholder, D. Shihabi, W. V. Wyatt and R. J. Bartlett, “Adsorption and interaction of C2H4, H2,CO and organic acids on Fe, Co, and Ni,” J. Catalysis 43, 122-130 (1976).
16. R. J. Bartlett and D. M. Silver, “Many-body perturbation theory applied to electron pair correlation energies. II. Closed-shell second row-diatomic hydrides,” J. Chem. Phys. 64, 4578-4586 (1976).
17. D. D. Koelling, D. E. Ellis and R. J. Bartlett, “Relativistic energy levels and bonding in actinide hexafluorides,” J. Chem. Phys. 65, 3331-3340 (1976).
18. D. M. Silver, S. Wilson and R. J. Bartlett, “Modified potentials in many-body perturbation theory: three-body and four-body contributions,” Phys. Rev. A 16, 477-483 (1977).
19. R. J. Bartlett and I. Shavitt, “Comparison of high-order many-body perturbation theory and configuration interaction for H2O,” Chem. Phys. Lett. 50, 190-198 (1977).
20. R. J. Bartlett and R. G. Parr, “Polyatomic force constants from charge densities and field gradients,” J. Chem. Phys. 67, 5828-5837 (1977).
21. R. J. Bartlett and I. Shavitt, “Determination of the size-consistency error in the single and double excitation configuration interaction model,” Int. J. Quantum Chem. Symp. 11, 165-173 (1977).
22. S. Wilson, D. M. Silver and R. J. Bartlett, “Many-body effects in the X1S+  states of the hydrogen fluoride, lithium fluoride and boron fluoride molecules,” Mol. Phys. 33, 1177-1193 (1977).
23. R. J. Bartlett, S. Wilson and D. M. Silver, “Third-order many-body perturbation theory for the ground state of the carbon monoxide molecule,” Int. J. Quantum Chem. 12, 737-757 (1977).
24. G.D. Purvis and R. J. Bartlett, “The potential energy curve for the X state of Mg2 calculated with many-body perturbation theory,” J. Chem. Phys. 68, 2114-2124 (1978).
25. J. W. Kenney III, J. Simons, G. D. Purvis and R. J. Bartlett, “Low-lying electronic states of unsaturated carbenes. Comparison with methylene,” J. Am. Chem. Soc. 100, 6930-6936 (1978).
26. R. J. Bartlett and G. D. Purvis, “Many-body perturbation theory, coupled-pair many-electron theory and the importance of quadruple excitations for the correlation problem,” Proceedings of the American Theoretical Chemistry Conference, Boulder, Colorado, Int. J. Quantum Chem. 14, 561-581 (1978).
27. L. T. Redmon, G. D. Purvis and R. J. Bartlett, “The unimolecular isomerization of methyl isocyanide to methyl cyanide (Acetonitrile),” J. Chem. Phys. 69, 5386-5392 (1978).
28. R. J. Bartlett, I. Shavitt and G. D. Purvis III, “The quartic force field of H2O determined by many-body methods that include quadruple excitation effects,” J. Chem. Phys. 71, 281-291 (1979).
29. L. T. Redmon, G. D. Purvis III and R. J. Bartlett, “Accurate binding energies of diborane, borane carbonyl and borazane determined by many-body perturbation theory,” J. Am. Chem. Soc. 101, 2856-2862 (1979).
30. R. J. Bartlett and G. D. Purvis III, “Molecular hyperpolarizabilities I: Theoretical calculations including correlation,” Phys. Rev. A 20, 1313-1322 (1979).
31. G. D. Purvis III and R. J. Bartlett, “The potential energy curve for the X state of Mg2 calculated with coupled pair many electron theory,” J. Chem. Phys. 71, 548-550 (1979).
32. G. F. Adams, G. D. Bent, G. D. Purvis and R. J. Bartlett, “The electronic structure of the formyl radical HCO,” J. Chem. Phys. 71, 3697-3702 (1979).
33. L. T. Redmon, G. D. Purvis III and R. J. Bartlett, “Correlation effects in the isomeric cyanides: HNC«HCN, LiNC«LiCN and BNC«BCN,” J. Chem. Phys. 72, 986-991 (1980).
34. R. J. Bartlett and G. D. Purvis III, “Molecular applications of coupled cluster and many-body perturbation methods,” Proceedings of the Nobel Symposium on Many-Body Theory, Lerum, Sweden, Physica Scripta 21, 255-265 (1980).
35. G. D. Purvis, III and R. J. Bartlett, “Molecular hyperpolarizabilities II. A correlated study of H2O,” Phys. Rev. A 23, 1594-1599 (1981).
36. R. J. Bartlett and G. D. Purvis, III, “Electron correlation in large molecules with many-body methods,” Proceedings of the Symposium on Quantum Chemistry in the Biomedical Sciences, Annals New York Academy of Sciences 367, 62-82 (1981).
37. G. F. Adams, G. D. Bent, R. J. Bartlett and G. D. Purvis, “Formaldehyde: electronic structure calculations for the So and T1 states,” J. Chem. Phys. 75, 834-842 (1981).
38. G. D. Purvis, III and R. J. Bartlett, “The reduced linear equation method in coupled cluster theory,” J. Chem. Phys. 75, 1284-1292 (1981).
39. G. F. Adams, G. D. Bent, G. D. Purvis and R. J. Bartlett, “Calculation of dissociation energies using many-body perturbation theory,” Chem. Phys. Lett. 81, 461-466 (1981).
40. R. J. Bartlett, L. Kahn and G. D. Purvis, “Structure of HIF,” J. Chem. Phys. 76, 731-733 (1982).
41. G. D. Purvis, III and R. J. Bartlett, “A full coupled-cluster singles and doubles model: The inclusion of disconnected triples,” J. Chem. Phys. 76, 1910-1918 (1982).
42. L.T. Redmon and R. J. Bartlett, “Multidimensional many-body theory: diagrammatic implementation of a canonical van Vleck formalism,” J. Chem. Phys. 76, 1938-1948 (1982).
43. G. F. Adams, R. J. Bartlett and G. D. Purvis, “On the unimolecular reactions of CH3O and CH2OH,” Chem. Phys. Lett. 87, 311-314 (1982).
44. G. D. Bent, G. F. Adams, R. H. Bartram, G.D. Purvis III and R. J. Bartlett, “Many-body perturbation theory electronic structure calculations for the methoxy radical. I. Determination of Jahn-Teller energy surfaces, spin-orbit splitting, and Zeeman effect,” J. Chem. Phys. 76, 4144-4156 (1982).
45. W. D. Laidig, G. D. Purvis III and R. J. Bartlett, “Localized orbitals in the coupled-cluster singles and doubles model,” Int. J. Quantum Chem. Symp. 16, 561-573 (1982).
46. G. F. Adams, D. R. Yarkony, R. J. Bartlett and G. D. Purvis, “Electronic structure and vertical excitation spectrum of methylene amidogen CH2N,” Proceedings of IVth International Congress of Quantum Chemistry, Int. J. Quantum Chem. 23, 437-446 (1983).
47. G. D. Purvis, III, R. Shepard, F. B. Brown and R. J. Bartlett, “C2v insertion pathway for BeH2: A test problem for the coupled-cluster single and double excitation model,” Proceedings of IVth International Congress of Quantum Chemistry, Int. J. Quantum Chem. 23, 835-845 (1983).
48. W. D. Laidig, G. D. Purvis III and R. J. Bartlett, “SCF and localized orbitals in ethylene: MBPT/CC results and comparisons with one-million configuration CI,” Chem. Phys. Lett. 97, 209-214 (1983).
49. R. J. Bartlett, H. Sekino and G.D. Purvis III, “Comparison of MBPT and coupled-cluster methods with full CI. Importance of triplet excitations and infinite summations,” Chem. Phys. Lett. 98, 66- 71 (1983).
50. Y. S. Lee and R. J. Bartlett, “A multireference many-body perturbation theory study of Be + H2 ® BeH2,” Int. J. Quantum Chem. Symp. 17, 347-356 (1983).
51. W. D. Laidig and R. J. Bartlett, “A multi-reference coupled-cluster method for molecular applications,” Chem. Phys. Lett. 104, 424-430 (1984).
52. L. Adamowicz and R. J. Bartlett, “Extended floating spherical Gaussian basis sets for molecules. Generation procedure and results for H2O,” Chem. Phys. Lett. 105, 167-170 (1984).
53. S. A. Kucharski, Y. S. Lee, G. D. Purvis III and R. J. Bartlett, “Dipole polarizability of the fluoride ion with many-body methods” Phys. Rev. A 29, 1619-1626 (1984).
54. Y. S. Lee and R. J. Bartlett, “A study of Be2 with many-body perturbation theory and a coupled-cluster method including triple excitations,” J. Chem. Phys. 80, 4371-4377 (1984).
55. L. Adamowicz and R. J. Bartlett, “New efficient numerical method for solving pair correlation equations for diatomic molecules,” Int. J. Quantum Chem. 26, 213-221 (1984).
56. L. Adamowicz, W. D. Laidig and R. J. Bartlett, “Analytical gradients for the coupled-cluster method,” Int. J. Quantum Chem. Symp. 18, 245-254 (1984).
57. H. Sekino and R. J. Bartlett, “A linear response, coupled-cluster theory for excitation energy,” Int. J. Quantum Chem. Symp. 18, 255-265 (1984).
58. L. Adamowicz and R. J. Bartlett, “Extended floating spherical Gaussian basis sets for molecules. Alternative correlating orbitals for molecular energy calculations,” Chem. Phys. Lett. 110, 361-364 (1984).
59. L. Adamowicz and R. J. Bartlett, “Extended floating spherical Gaussian basis sets for molecules. FSGO basis for use in advanced correlated calculations of electronic structures,” Chem. Phys. Lett. 110, 365-368 (1984).
60. Y. S. Lee, S. A. Kucharski and R. J. Bartlett, “A coupled cluster approach with triple excitations,” J. Chem. Phys. 81, 5906-5912 (1984).
61. W. D. Laidig, G. D. Purvis and R. J. Bartlett, “Can simple localized bond orbitals and coupled-cluster methods predict reliable molecular energies?” J. Phys. Chem. 89, 2161-2171 (1985).
62. W. D. Laidig, G. Fitzgerald and R. J. Bartlett, “Is fifth-order MBPT enough?” Chem. Phys. Lett. 113, 151-158 (1985).
63. S. J. Cole, G. D. Purvis III and R. J. Bartlett, “Singlet-triplet energy gap in methylene using many-body methods,” Chem. Phys. Lett. 113, 271-274 (1985).
64. L. Adamowicz, R. J. Bartlett and E. A. McCullough Jr., “Towards numerical solutions of the Schrödinger equation for diatomic molecules,” Phys. Rev. Lett. 54, 426-429 (1985).
65. H. Sekino and R. J. Bartlett, “Spin density of radicals by finite field many-body methods,” J. Chem. Phys. 82, 4225-4229 (1985).
66. G. Fitzgerald, R. Harrison. W. D. Laidig and R. J. Bartlett, “Third-order MBPT gradients,” J. Chem. Phys. 82, 4379-4380 (1985).
67. G. Fitzgerald, R. Harrison, W. D. Laidig and R. J. Bartlett, “Analytical gradient evaluation in coupled-cluster theory,” Chem. Phys. Lett. 117, 433-436 (1985).
68. M. Urban, J. Noga, S. J. Cole and R. J. Bartlett, “Towards a full CCSDT model for electron correlation,” J. Chem. Phys. 83, 4041-4046 (1985).
69. E. A. Salter, L. Adamowicz and R. J. Bartlett, “Coupled cluster and MBPT study of nickel states,” Chem. Phys. Lett. 122, 23-28 (1985).
70. L. Adamowicz and R. J. Bartlett, “Coupled cluster calculations with numerical orbitals for excited states of polar anions,” J. Chem. Phys. 83, 6268-6274 (1985).
71. G. Fitzgerald, T. J. Lee, H. F. Schaefer III and R. J. Bartlett, “The Open chain or chemically bonded structures of H2O4: The hydroperoxyl radical dimer,” J. Chem. Phys. 83, 6275-6282 (1985).
72. L. Adamowicz and R. J. Bartlett, “Direct coupled cluster calculations on excited states,” Int. J. Quantum Chem. 19, 217-220 (1986).
73. G. W. Trucks and R. J. Bartlett, “Isomers of Si2C2: An MBPT study,” Mulliken Issue, J. Mol. Struct. (Theochem) 135, 423-428 (1986).
74. R. J. Harrison, G. B. Fitzgerald, W. D. Laidig and R. J. Bartlett, “Analytic MBPT(2) second derivatives,” Chem. Phys. Lett. 124, 291-294 (1986).
75. H. Sekino and R. J. Bartlett, “Hyperpolarizabilities of the hydrogen fluoride molecule: A discrepancy between Ttheory and experiment?” J. Chem. Phys. 84, 2726-2733 (1986).
76. D. H. Magers, R. J. Harrison and R. J. Bartlett, “Isomers and excitation energies of C4,” J. Chem. Phys. 84, 3284-3290 (1986).
77. L. Adamowicz and R. J. Bartlett, “Numerical coupled Hartree-Fock study of the total (electronic and nuclear) parallel polarizability and hyperpolarizability for the FH, H2+, HD+, and D2+ molecules,” J.Chem. Phys. 84, 4988-4991 (1986).
78. S. J. Cole, K. Szalewicz, G. D. Purvis III and R. J. Bartlett, “Correlated calculation of the interaction in the nitromethane dimer,” J. Chem. Phys. 84, 6833-6836 (1986).
79. L. Adamowicz and R. J. Bartlett, “Accurate numerical orbital MBPT/CC study of the electron affinity of fluorine and the dissociation energy of hydrogen fluoride,” J. Chem. Phys. 84, 6837-6839 (1986).
80. H. Sekino and R. J. Bartlett, “Frequency dependent nonlinear optical properties of molecules,” J. Chem. Phys. 85, 976-989 (1986).
81. G. Fitzgerald, S. J. Cole and R. J. Bartlett, “Electron correlation studies of SiC2,” J. Chem. Phys. 85, 1701-1703 (1986).
82. L. Adamowicz and R. J. Bartlett, “Coupled cluster calculation of electron affinities of LiF,” Chem. Phys. Lett. 129, 159-164 (1986).
83. E. A. Salter, L. Adamowicz and R. J. Bartlett, “Comment on MBPT/CC nickel calculations,” Chem. Phys. Lett. 130, 152-154 (1986).
84. H. Sekino and R. J. Bartlett, “Nuclear spin-spin coupling constants evaluated using many body methods,” J. Chem. Phys. 85, 3945-3949 (1986).
85. G. Fitzgerald, R. J. Harrison and R. J. Bartlett, “Analytic energy gradients for general coupled-cluster methods and fourth-order many-body perturbation theory,” J. Chem. Phys. 85, 5143-5150 (1986).
86. S. J. Cole, K. Szalewicz and R. J. Bartlett, “Nitromethane dimer potential energy surface studies,” Int. J. Quantum Chem. 30, 695-711 (1986).
87. R. J. Harrison and R. J. Bartlett, “A many-body perturbation theory and coupled cluster study of the water dimer,” Int. J. Quantum Chem. Symp. 20, 437-443 (1986).
88. R. L. Graham, D. L. Yeager, J. Olsen, P. Jørgensen, R. Harrison, S. Zarrabian and R. Bartlett, “Excitation energies in Be: A comparison of multiconfigurational linear response and full configuration interaction calculations,” J. Chem. Phys. 85, 6544-6549 (1986).
89. S. J. Cole and R. J. Bartlett, “Comparison of MBPT and coupled cluster methods with full CI. II. Polarized basis sets,” J. Chem. Phys. 86, 873-881 (1987).
90. W. D. Laidig, P. Saxe and R. J. Bartlett, “The description of N2 and F2 potential energy surfaces using multireference coupled cluster theory,” J. Chem. Phys. 86, 887-907 (1987).
91. L. Adamowicz and R. J. Bartlett, “MBPT and coupled cluster calculation on the neon atom with numerical orbitals,” Int. J. Quantum Chem. 31, 173-177 (1987).
92. J. Noga, R. J. Bartlett and M. Urban, “Towards a full CCSDT model for electron correlation. CCSDT-n models,” Chem. Phys. Lett. 134, 126-132 (1987).
93. W. B. Person, J. S. Kwiatkowski and R. J. Bartlett, “Quantitative prediction and interpretation of vibrational spectra of organo-phosphorous compounds Part I. Phosphine oxide (H3PO) and phosphinous acid (H2POH),” Pimentel Issue, J. Mol. Struct. 157, 237-254 (1987).
94. L. Adamowicz and R. J. Bartlett, “Optimized virtual orbital space for high-level correlated calculations,” J. Chem. Phys. 86, 6314-6324 (1987).
95. S. Pal, M. Rittby, R. J. Bartlett, D. Sinha and D. Mukherjee, “Multireference coupled-cluster methods using an incomplete model space: Application to ionization potentials and excitation energies of formaldehyde,” Chem. Phys. Lett. 137, 273-278 (1987).
96. J. Noga and R. J. Bartlett, “The full CCSDT model for molecular electronic structure,” J. Chem. Phys. 86, 7041-7050 (1987). Erratum: J. Chem. Phys. 89, 3401 (1988).
97. E. A. Salter, H. Sekino and R. J. Bartlett, “Property evaluation and orbital relaxation in coupled cluster methods, J. Chem. Phys. 87, 502-509 (1987).
98. J. F. Stanton, R. J. Bartlett and W. N. Lipscomb, “A coupled-cluster and MBPT study of B2H6 and BH3,” Chem. Phys. Lett. 138, 525-530 (1987).
99. H. Sekino and R. J. Bartlett, “Coupled-cluster evaluation of geometrical derivatives of properties using nonrelaxed orbitals,” Int. J. Quantum Chem. Symp. 21, 487-493 (1987).
100. R. E. Brown, G. D. Mendenhall and R. J. Bartlett, “Ab initio studies of hyponitrous acid,” Int. J. Quantum Chem. Symp. 21, 603-612 (1987).
101. K. Jaworski, W. B. Person, L. Adamowicz and R. J. Bartlett, “Study of the conformation of the dilithioacetylene molecule,” Int. J. Quantum Chem. Symp. 21, 613-621 (1987).
102. J. A. Franz, K. F. Ferris, D. H. Roberts, R. J. Bartlett and D. H. Magers, “Kinetics and theoretical treatment of primary radical displacement at sulfur,” Coal Sci. and Technol. 11, 183-186 (1987).
103. E. A. Salter, G. W. Trucks, G. Fitzgerald and R. J. Bartlett, “Theory and application of MBPT(3) gradients: The density approach,” Chem. Phys. Lett. 141, 61-70 (1987).
104. R. J. Bartlett, S. J. Cole, G. D. Purvis, W. C. Ermler, H. C. Hsieh and I. Shavitt, “The quartic force field of H2O determined by many-body methods. II. Effects of triple excitations,” J. Chem. Phys. 87, 6579-6591 (1987).
105. L. Adamowicz, R. J. Bartlett, J. S. Kwiatkowski and W. B. Person, “Theoretical study of PO and PO-,” Theor. Chim. Acta 73, 135-145 (1988).
106. L. Adamowicz and R. J. Bartlett, “Excited state electron affinities of NaF, LiCl and NaCl,” J. Chem. Phys. 88, 313-316 (1988).
107. J. S. Kwiatkowski, R. J. Bartlett and W. B. Person, “Contributions from electron correlation to the relative stabilities of the tautomers of nucleic acid bases,” J. Am. Chem. Soc. 110, 2353-2358 (1988).
108. M. Rittby and R. J. Bartlett, “An open-shell spin-restricted coupled cluster method: Application to ionization potentials in N2,” J. Phys. Chem. 92, 3033-3036 (1988).
109. S. A. Kucharski, J. Noga and R. J. Bartlett, “Dipole moment of IF and other interhalogen molecules, J. Chem. Phys. 88, 1035-1040 (1988).
110. D. H. Magers, E. A. Salter, R. J. Bartlett, C. Salter, B. A. Hess, Jr. and L. J. Schaad, “Do stable isomers of N3H3 exist?” J. Am. Chem. Soc. 110, 3435-3446 (1988).
111. T. Pluta, A. J. Sadlej and R. J. Bartlett, “Polarizability of OH-,” Chem. Phys. Lett. 143, 91-96 (1988).
112. G. D. Purvis III, H. Sekino and R. J. Bartlett, “Multiplicity of many-body wavefunctions using unrestricted Hartree-Fock reference functions,” Coll. Czech. Chem. Commun. 53, 2203-2213 (1988).
113. S. Pal, M. Rittby, R. J. Bartlett, D. Sinha and D. Mukherjee, “Molecular applications of multireference coupled-cluster methods using an incomplete model space: Direct calculation of excitation energies,” J. Chem. Phys. 88, 4357-4366 (1988).
114. G. W. Trucks, J. Noga and R. J. Bartlett, “Convergence of the coupled-cluster singles, doubles and triples method,” Chem. Phys. Lett. 145, 548-554 (1988).
115. T. Pluta, R. J. Bartlett and L. Adamowicz, “Numerical Hartree-Fock characterization of metastable states of the He2- anion,” Int. J. Quantum Chem. Symp. 22, 225-230 (1988).
116. G. W. Trucks, E. A. Salter, C. Sosa and R. J. Bartlett, “Theory and implementation of the MBPT density matrix. An application to one-electron properties,” Chem. Phys. Lett. 147, 359-366 (1988).
117. J. F. Stanton, W. N. Lipscomb and R. J. Bartlett, “Structure, energetics and vibrational spectra of beryllium borohydride isomers,” J. Chem. Phys. 88, 5726-5734 (1988).
118. M. Urban and R. J. Bartlett, “MBPT and coupled-cluster investigation of isomerization reactions: HCN«HNC, BH3CN-«BH3NC- and HCNBH3«HNCBH3,” J. Am. Chem. Soc. 110, 4926-4931 (1988).
119. L. Adamowicz, R. J. Bartlett and A. J. Sadlej, “Optimized virtual orbital space for high-level correlated calculations. II. Electric properties,” J. Chem. Phys. 88, 5749-5758 (1988).
120. L. Adamowicz and R. J. Bartlett, “Very accurate correlated calculations on diatomic molecules with numerical orbitals: The hydrogen fluoride molecule,” Phys. Rev. A 37, 1-5 (1988).
121. C. P. Sosa, J. Noga and R. J. Bartlett, “A study of the Be2 potential curve using the full (CCSDT) coupled-cluster method: The importance of T4 clusters,” J. Chem. Phys. 88, 5974-5976 (1988).
122. P. Carsky, R. J. Bartlett, G. Fitzgerald, J. Noga and V. Spirko, “Ab initio calculations on the energy of activation and tunneling in the automerization of cyclobutadiene,” J. Chem. Phys 89, 3008-3015 (1988).
123. D. E. Bernholdt, D. H. Magers and R. J. Bartlett, “Stability and properties of C4 isomers,” J. Chem. Phys. 89, 3612-3617 (1988).
124. K. Szalewicz, S. J. Cole, W. Kolos and R. J. Bartlett, “A theoretical study of the water dimer interaction,” J. Chem. Phys. 89, 3662-3673 (1988).
125. S. A. Kucharski and R. J. Bartlett, “Multireference many-body perturbation theory,” Int. J. Quantum Chem. Symp. 22, 383-405 (1988).
126. R. J. Bartlett and J. Noga, “The expectation value coupled-cluster method and analytical energy derivatives,” Chem. Phys. Lett. 150, 29-36 (1988).
127. G. W. Trucks, E. A. Salter, J. Noga and R. J. Bartlett, “Analytic many-body perturbation theory MBPT(4) response properties,” Chem. Phys. Lett. 150, 37-44 (1988).
128. S. Zarrabian and R. J. Bartlett, “Application of high-order multi-reference MBPT to the excitation energies of the Be atom,” Chem. Phys. Lett. 153, 133-138 (1988).
129. C. P. Sosa, J. Noga, G. D. Purvis III and R. J. Bartlett, “An application of the full CCSDT coupled-cluster method to potential energy curves: The CH4®CH3 + H dissociation,” Chem. Phys. Lett. 153, 139-146 (1988).
130. G. W. Trucks, J. D. Watts, E. A. Salter and R. J. Bartlett, “Analytical MBPT(4) gradients,” Chem. Phys. Lett. 153, 490-495 (1988).
131. C. P. Sosa, R. J. Bartlett, K. KuBulat and W. B. Person, “A theoretical study of the harmonic vibrational frequencies and infrared intensities of XCH2CH2SCH2CH2X and XCH2CH2SH (X=H, Cl),” J. Phys. Chem. 93, 577-588 (1989).
132. J. F. Stanton, W. N. Lipscomb, D. H. Magers and R. J. Bartlett, “Highly correlated single-reference studies of the O3 potential surface. I. Effects of high order excitations on the equilibrium structure and harmonic force field of ozone,” J. Chem. Phys. 90, 1077-1082 (1989).
133. E. A. Salter, G. W. Trucks and R. J. Bartlett, “Analytic energy derivatives in many-body methods. I. First derivatives,” J. Chem. Phys. 90, 1752-1766 (1989).
134. E. A. Salter and R. J. Bartlett, “Analytic energy derivatives in many-body methods. II. Second derivatives,” J. Chem. Phys. 90, 1767-1773 (1989).
135. M. Rittby, S. Pal and R. J. Bartlett, “Multireference coupled-cluster method: Ionization potentials and excitation energies for ketene and diazomethane,” J. Chem. Phys. 90, 3214-3320 (1989).
136. J. F. Stanton, W. N. Lipscomb, D. H. Magers and R. J. Bartlett, “Correlated studies of infrared intensities,” J. Chem. Phys. 90, 3241-3249 (1989).
137. R. J. Bartlett, “Coupled-cluster approach to molecular structure and spectra: A step toward predictive quantum chemistry,” J. Phys. Chem. 93, 1697-1708 (1989).
138. J. F. Stanton, W. N. Lipscomb, R. J. Bartlett and M. L. McKee, “Electron correlation effects on the ground-state structure and stability of triborane (9),” Inorganic Chem. 28, 109-111 (1989).
139. R. J. Bartlett, S. A. Kucharski and J. Noga, “Alternative coupled-cluster ansätze II. The unitary coupled-cluster method,” Chem. Phys. Lett. 155, 133-140 (1989).
140. J. Noga, S. A. Kucharski and R. J. Bartlett, “A coupled-cluster method that includes connected quadruple excitations,” J. Chem. Phys. 90, 3399-3400 (1989).
141. J. D. Watts, G. W. Trucks and R. J. Bartlett, “The unitary coupled-cluster approach and molecular properties. Applications of the UCC(4) method,” Chem. Phys. Lett. 157, 359-366 (1989).
142. C. P. Sosa, G. W. Trucks, G.D. Purvis III and R. J. Bartlett, “An application of the SCF, MBPT and CC correlated densities: A graphical display along the potential energy surface of CH4 ®CH3+ H,” J. Mol. Graphics 7, 28-35 (1989).
143. J. D. Watts, M. Rittby and R. J. Bartlett, “Calculation of molecular ionization potentials using single- and multireference coupled-cluster methods. Application to methyleneamine, CH2NH and methylenephosphine, CH2PH. J. Am.Chem. Soc. 111, 4155-4160 (1989).
144. Les, L. Adamowicz and R. J. Bartlett, “Relative stability of cytosine tautomers with the coupled cluster method and first-order correlation orbitals,” J. Phys. Chem. 93, 4001-4005 (1989).
145. S. A. Kucharski, J. Noga and R. J. Bartlett, “Fifth-order many-body perturbation theory for molecular correlation energies,” J. Chem. Phys. 90, 7282-7290 (1989).
146. M. S. Gordon, K. K. Baldridge, D. E. Bernholdt and R. J. Bartlett, “The transition state and barrier heights for the reaction O(3P) + HCl ® OH + Cl,” Chem. Phys. Lett. 158, 189-192 (1989).
147. J. F. Stanton, W. N. Lipscomb and R. J. Bartlett, “Early stages of diborane pyrolysis: A computational study,” J. Am. Chem. Soc. 111, 5165-5173 (1989).
148. S. A. Kucharski and R. J. Bartlett, “Coupled-cluster methods that include connected quadruple excitations, T4: CCSDTQ-1 and Q(CCSDT),” Chem. Phys. Lett. 158, 550-555 (1989).
149. T. Pluta, R. J. Bartlett and L. Adamowicz, “Metastable He2- and its autodetachment spectra: An accurate coupled-cluster study,” Phys. Rev. A 40, 2253-2259 (1989).
150. C. P. Sosa, J. Geertsen, G. W. Trucks, R. J. Bartlett and J. A. Franz, “Selection of the reduced virtual space for correlated calculations. An application to the energy and dipole moment of H2O,” Chem. Phys. Lett. 159, 148-154 (1989).
151. J. F. Stanton, W. N. Lipscomb and R. J. Bartlett, “A theoretical investigation of the structure and properties of BH5,” J. Am. Chem. Soc. 111, 5173-5180 (1989).
152. H. Magers, W. N. Lipscomb, R. J. Bartlett and J. F. Stanton, “The equilbrium structure and harmonic vibrational frequencies of ozone: Coupled cluster results including triple excitations,” J. Chem. Phys. 91, 1945-1947 (1989).
153. L. Meissner and R. J. Bartlett, “The general model space effective Hamiltonian in order-for-order expansion,” J. Chem. Phys. 91, 4800-4808 (1989).
154. L. Meissner, S. A. Kucharski and R. J. Bartlett, “A multireference coupled-cluster method for special classes of incomplete model spaces,” J. Chem. Phys. 91, 6187-6194 (1989).
155. S. Pal, M. Rittby and R. J. Bartlett, “Multi-reference coupled-cluster methods for ionization potentials with partial inclusion of triple excitations,” Chem. Phys. Lett. 160, 212-218 (1989).
156. J. S. Kwiatkowski, K. Kubulat, W. B. Person, R. J. Bartlett and J. Leszczynski, “The quantitative prediction and interpretation of the vibrational spectra of organophosphorus compounds Part II. Methylphosphonic difluoride CH3(PO)F2, methylphosphonothioic difluoride CH3(PS)F2 and methylphosphonofluoridic acid CH3(PO)FOH,” J. Mol. Structure 198, 187-203 (1989).
157. J. F. Stanton, R. J. Bartlett, D. H. Magers and W. N. Lipscomb, “Highly correlated single reference studies of the O3 potential surface. Dissociation and atomization energies,” Chem. Phys. Lett. 163, 333-338 (1989).
158. J. Geertsen, M. Rittby and R. J. Bartlett, “The equation-of-motion coupled-cluster method: Excitation energies of Be and CO,” Chem. Phys. Lett. 164, 57-62 (1989).
159. J. D. Watts, G. W. Trucks and R. J. Bartlett, “Coupled-cluster, unitary coupled-cluster and MBPT(4) open-shell analytical gradient methods,” Chem. Phys. Lett. 164, 502-508 (1989).
160. G. Fitzgerald and R. J. Bartlett, “Optimum structures and vibrational frequencies of (SiC) 2 clusters,” Int. J. Quantum Chem. 38, 121-128 (1990).
161. W. Kroto, G. Y. Matti, R. J. Suffolk, J. D. Watts, M. Rittby and R. J. Bartlett, “Photoelectron spectroscopic and theoretical study of ketene imine, CH2=C=NH and ketene N-methylimine, CH2=C=NCH3,” J. Am. Chem. Soc. 112, 3779-3784 (1990).
162. L. Meissner and R. J. Bartlett, “A general model-space coupled-cluster method using a Hilbert-space approach,” J. Chem. Phys. 92, 561-567 (1990).
163. L. Meissner, S. A. Kucharski and R. J. Bartlett, “Excitation energies with multireference many-body perturbation theory,” J. Chem. Phys. 93, 1847-1856 (1990).
164. S. Zarrabian, W. D. Laidig and R. J. Bartlett, “Convergence properties of multireference many-body perturbation theory,” Phys. Rev. A. 41, 4711-4720 (1990).
165. R. J. Bartlett, J. D. Watts, S. A. Kucharski and J. Noga, “Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods,” Chem. Phys. Lett. 165, 513-522 (1990). Erratum: Chem. Phys. Lett. 167, 609 (1990).
166. J. D. Watts and R. J. Bartlett, “The coupled-cluster single, double and triple excitation model for open-shell single reference functions,” J. Chem. Phys. 93, 6104-6105 (1990).
167. H. Sekino and R. J. Bartlett, “Relativistic coupled cluster calculations on neutral and highly ionized atoms,” Int. J. Quantum Chem. S24, 241-244 (1990).
168. J. D. Watts, I. Cernusak, J. Noga, R. J. Bartlett, C.W. Bauschlicher, Jr., T. J. Lee, A. P. Rendell, and P. R. Taylor, “Triple and quadruple excitation contributions to the binding in Be clusters: Calibration calculations on Be3,” J. Chem. Phys. 93, 8875-8880 (1990).
169. J. F. Stanton, J. D. Watts and R. J. Bartlett, “Harmonic vibrational frequencies and infrared intensities from analytic fourth-order many-body perturbation theory gradients,” J. Chem. Phys. 94, 404-413(1991).
170. H. Sekino and R. J. Bartlett, “Hyperpolarizabilities of molecules with frequency dependence and electron correlation,” J. Chem. Phys. 94, 3665-3669 (1991).
171. J. F. Stanton, J. Gauss and R. J. Bartlett, “Potential nonrigidity of the NO3 radical.” J. Chem. Phys. 94, 4084-4087 (1991).
172. J. D. Watts, J. F. Stanton, J. Gauss and R. J. Bartlett, “A coupled-cluster study of the ground state of  C3+,” J. Chem. Phys. 94, 4320-4327 (1991).
173. J. F. Stanton, J. Gauss, J. D. Watts and R. J. Bartlett, “A direct product decomposition approach for symmetry exploitation in many-body methods. I. Energy calculations,” J. Chem. Phys. 94, 4334-4345 (1991).
174. Y. M. Hamrick, R. J. Van Zee, J. T. Godbout, W. Weltner Jr., W. J. Lauderdale, J. F. Stanton and R. J. Bartlett, “The BCO Molecule,” J. Phys. Chem. 95, 2840-2844 (1991). Erratum: J. Phys. Chem. 95, 5366 (1991).
175. J. D. Watts, I. Cernusak and R. J. Bartlett, “A coupled-cluster study of the photoelectron spectra of C4-,” Chem. Phys. Lett. 178, 259-265 (1991).
176. J. D. Watts, J. F. Stanton and R. J. Bartlett, “A benchmark coupled-cluster single, double and triple excitation (CCSDT) study of the structure and harmonic vibrational frequencies of the ozone molecule,” Chem. Phys. Lett. 178, 471-474 (1991).
177. L. Meissner and R. J. Bartlett, “Transformation of the Hamiltonian in excitation energy calculations: Comparison between Fock-space multireference coupled-cluster and equation-of-motion coupled-cluster methods,” J. Chem. Phys. 94, 6670-6676 (1991).
178. J. F. Stanton, C. M. L. Rittby, R. J. Bartlett and D.W. Toohey, “Low-lying isomers of the chlorine oxide dimer: A theoretical study,” J. Phys. Chem. 95, 2107-2110 (1991).
179. S. A. Kucharski and R. J. Bartlett, “Structure and decomposition path of the HIF radical,” J. Chem. Phys. 95, 433-440 (1991).
180. R. E. Brown, Q. Zhang and R. J. Bartlett, “Ab initio studies on the hydrogen-bonded complexes between hydrogen fluoride and hydroxylamine,” J. Am. Chem. Soc. 113, 5248-5253 (1991).
181. J. Gauss, W. J. Lauderdale, J. F. Stanton, J. D. Watts and R. J. Bartlett, “Analytic energy gradients for open-shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartree-Fock (ROHF) reference functions,” Chem. Phys. Lett. 182, 207-215 (1991).
182. Balkova, S. A. Kucharski and R. J. Bartlett, “The multi-reference Hilbert space coupled-cluster study of the Li2 molecule. Application in a complete model space,” Chem. Phys. Lett. 182, 511-518 (1991).
183. J. Gauss, J. F. Stanton and R. J. Bartlett, “Coupled-cluster open-shell analytic gradients: Implementation of the direct product decomposition approach in energy gradient calculations,” J. Chem. Phys. 95, 2623-2638 (1991).
184. J. Gauss, J. F. Stanton and R. J. Bartlett, “Analytic evaluation of energy gradients at the coupled-cluster singles and doubles level using quasi-restricted Hartree-Fock open-shell reference functions,” J. Chem. Phys. 95, 2639-2645 (1991).
185. Balkova, S. A. Kucharski, L. Meissner and R. J. Bartlett, “The multireference coupled-cluster method in Hilbert space: An incomplete model space application to the LiH molecule,” J. Chem. Phys. 95, 4311-4316 (1991).
186. Balkova, S. A. Kucharski, L. Meissner and R. J. Bartlett, “A Hilbert space multi-reference coupled-cluster study of the H4 model system,” Theor. Chim. Acta 80, 335-348 (1991).
187. R. J. Bartlett, “Coupled-cluster theory in atomic physics and quantum chemistry,” Theor. Chim. Acta 80, 71-79 (1991).
188. S. A. Kucharski, A. Balkova and R. J. Bartlett, “Performance of single-reference coupled-cluster methods for quasidegenerate problems: The H4 model,” Theor. Chim. Acta 80, 321-334 (1991).
189. S. A. Kucharski and R. J. Bartlett, “Recursive intermediate factorization and complete computational linearization of the coupled-cluster single, double, triple and quadruple excitation equations,” Theor. Chim. Acta 80, 387-405 (1991).
190. M. L. Rittby and R. J. Bartlett, “Multireference coupled cluster theory in Fock space with an application to s-tetrazine,” Theor. Chim. Acta 80, 469-482 (1991).
191. J. D. Watts and R. J. Bartlett, “A coupled-cluster study of inversion symmetry breaking in the F2+ molecular ion,” J. Chem. Phys. 95, 6652-6657 (1991).
192. K. F. Ferris, J. A. Franz, C. P. Sosa and R. J. Bartlett, “Theoretical investigation of the relative stabilities of singlet and triplet disulfides,” Chem. Phys. Lett. 185, 251-255 (1991).
193. W. J. Lauderdale, J. F. Stanton. J. Gauss, J. D. Watts and R. J. Bartlett, “Many-body perturbation theory with a restricted open-shell Hartree-Fock reference,” Chem. Phys. Lett. 187, 21-28 (1991).
194. S. A. Kucharski and R. J. Bartlett, “Hilbert space multireference coupled-cluster methods. I. The single and double excitation model,” J. Chem. Phys. 95, 8227-8238 (1991).
195. K. F. Ferris, J. A. Franz, C. P. Sosa and R. J. Bartlett, “Alkyl radical displacement reactions at sulfur: On the question of intermediacy in alkylsulfuranyl radicals,” J. Org. Chem. 57, 777-778 (1992).
196. W. J. Lauderdale, J. F. Stanton and R. J. Bartlett, “Stability and energetics of metastable molecules: tetraazatetrahedrane (N4), hexaazabenzene (N6), and octaazacubane (N8),” J. Phys. Chem. 96, 1173-1178 (1992).
197. J. D. Watts and R. J. Bartlett, “The nature of monocyclic C10. A theoretical investigation using coupled-cluster methods,” Chem. Phys. Lett. 190, 19-24 (1992).
198. H. Sekino and R. J. Bartlett, “New algorithm for high-order time-dependent Hartree-Fock theory for nonlinear optical properties,” Int. J. Quantum Chem. 43, 119-134 (1992).
199. J. D. Watts and R. J. Bartlett, “Coupled-cluster calculations on the C2 molecule and the C2+ and C2- molecular ions,” J. Chem. Phys. 96, 6073-6084 (1992).
200. Balkova and R. J. Bartlett, “Coupled-cluster method for open-shell singlet states,” Chem. Phys. Lett. 193, 364-372 (1992).
201. M. Barysz, M. Rittby and R. J. Bartlett, “Fock space multi-reference coupled-cluster study of excitation energies and dipole oscillator strengths of ozone,” Chem. Phys. Lett. 193, 373-379 (1992).
202. P. G. Szalay, J. F. Stanton and R. J. Bartlett, “A systematic coupled-cluster investigation of structure and vibrational frequencies of the lowest electronic states of ketenyl radical,” Chem. Phys. Lett. 193, 573-579 (1992).
203. J. F. Stanton, J. Gauss, R. J. Bartlett, T. Helgaker, P.Jørgensen and H. J. A. Jensen, “Interconversion of diborane (4) isomers,” J. Chem. Phys. 97, 1211-1216 (1992).
204. J. F. Stanton, J. Gauss and R. J. Bartlett, “Analytic evaluation of second derivatives using second-order many-body perturbation theory and unrestricted Hartree-Fock reference functions,” Chem. Phys. Lett. 195, 194-199 (1992).
205. J. D. Watts and R. J. Bartlett, “A theoretical study of linear carbon cluster monoanions, Cn- and dianions, Cn2- (n = 2–10),” J. Chem. Phys. 97, 3445-3457 (1992).
206. S. A. Kucharski and R. J. Bartlett, “The coupled-cluster single, double, triple and quadruple excitation method,” J. Chem. Phys. 97, 4282-4288 (1992).
207. S. A. Kucharski, A. Balkova, P. G. Szalay and R. J. Bartlett, “Hilbert space multireference coupled-cluster methods. II. A model study on H8,” J. Chem. Phys. 97, 4289-4300 (1992).
208. J. F. Stanton, J. Gauss and R. J. Bartlett, “On the choice of orbitals for symmetry breaking problems with application to NO3,” J. Chem. Phys. 97, 5554-5559 (1992).
209. Cernusak, S. Beck and R. J. Bartlett, “Potential energy surface of borazirene (HCNBH),” J. Phys. Chem. (Communication) 96, 10284-10289 (1992).
210. K. F. Ferris and R. J. Bartlett, “Hydrogen pentazole: Does it exist?” J. Am. Chem. Soc. (Communication) 114, 8302-8303 (1992).
211. P. G. Szalay and R. J. Bartlett, “Alternative ansätze in coupled-cluster theory IV. Comparison for the two electron problem and the role of exclusion principle violating (EPV) terms,” Int. J. Quantum Chem. S26, 85-106 (1992).
212. J. F. Stanton, R. J. Bartlett and C. M. L. Rittby, “Fock space multireference coupled-cluster theory for general single determinant reference functions,” J. Chem. Phys. 97, 5560-5567 (1992).
213. M. Urban, R. J. Bartlett and S. A. Alexander, “Basis set quantum chemistry and quantum Monte Carlo: Selected atomic and molecular results,” Int. J. Quantum Chem. S26, 271-290 (1992).
214. S. A. Kucharski and R. J. Bartlett, “Coupled-cluster method for an incomplete model space,” Int. J. Quantum Chem. S26, 107-115 (1992).
215. W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D. Watts and R. J. Bartlett, “Restricted open-shell Hartree-Fock-based many-body perturbation theory: Theory and application of energy and gradient calculations,” J. Chem. Phys. 97, 6606-6620 (1992).
216. J. Gauss, J. F. Stanton and R. J. Bartlett, “Analytic restricted open-shell Hartree-Fock-many-body perturbation theory (2) second derivatives,” J. Chem. Phys. 97, 7825-7828 (1992).
217. J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale and R. J. Bartlett, “The Aces II program system,” Int. J. Quantum Chem. S26, 879-894 (1992).
218. J. D. Watts, J. Gauss and R. J. Bartlett, “Open-shell analytical energy gradients, for triple excitation many-body, coupled-cluster methods: MBPT(4), CCSD+T(CCSD), CCSD(T), and QCISD(T),” Chem. Phys. Lett. 200, 1-7 (1992).
219. Cernusak, M. Urban, P. Ertl and R. J. Bartlett, “C2H4B2N2: A prediction of ring and chain compounds,” J. Am. Chem. Soc. (Communication) 114, 10955-10956 (1992).
220. J. D. Watts, J. Gauss, J. F. Stanton and R. J. Bartlett, “Linear and cyclic isomers of C4. A theoretical study with coupled-cluster methods and large basis sets,” J. Chem. Phys. 97, 8372-8381 (1992).
221. P. Neogrady, I. Cernusak, M. Urban and R. J. Bartlett, “The isomerization of cyanoborate HNCBH3®HCNBH3,” Theochem 258, 261-269 (1992).
222. H. Sekino and R. J. Bartlett, “Molecular hyperpolarizabilities,” J. Chem. Phys. 98, 3022-3037 (1993).
223. J.F. Stanton and R. J. Bartlett, “The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties,” J. Chem. Phys. 98, 7029-7039 (1993).
224. S. A. Kucharski and R. J. Bartlett, “Coupled-cluster methods correct through sixth order,” Chem. Phys. Lett. 206, 574-583 (1993).
225. D. Comeau and R. J. Bartlett, “The equation-of-motion coupled-cluster method: Applications to open- and closed-shell reference states,” Chem. Phys. Lett. 207, 414-423 (1993).
226. T. R. Burkholder, L. Andrews and R. J. Bartlett, “Reaction of boron atoms with carbon dioxide. Matrix and ab initio calculated infrared spectra of OBCO,” J. Phys. Chem. 97, 3500-3503 (1993).
227. J. D. Watts, J. Gauss and R. J. Bartlett, “Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree-Fock and other general single determinant reference functions. Energies and analytical gradients,” J. Chem. Phys. 98, 8718-8733 (1993).
228. J. F. Stanton and R. J. Bartlett, “Does chlorine peroxide exhibit a strong ultraviolet absorption near 250 nm?” J. Chem. Phys. 98, 9335-9339 (1993).
229. D. Cremer, J. Gauss, E. Kraka, J. F. Stanton, R. J. Bartlett, “A CCSD(T) investigation of carbonyl oxide and dioxirane. equilibrium geometries, dipole moments, infrared spectra, heats of formation and isomerization energies,” Chem. Phys. Lett. 209, 547-556 (1993).
230. S. R. Gwaltney and R. J. Bartlett, “Comment on: The relation between intensity and dipole moment for bending modes in linear molecules,” J. Chem. Phys. 99, 3151-3152 (1993).
231. L. Meissner, A. Balkova and R. J. Bartlett, “Multiple solutions of the single-reference coupled-cluster method,” Chem. Phys. Lett. 212,” 177-184 (1993).
232. J. F. Stanton and R. J. Bartlett, “A coupled-cluster based effective Hamiltonian method for dynamic electric polarizabilities,” J. Chem. Phys. 99, 5178-5183 (1993).
233. Balková and R. J. Bartlett, “The two-determinant coupled-cluster method for electric properties of excited electronic states: The lowest 1B1 and 3B1 states of the water molecule,” J. Chem. Phys. 99, 7907-7915 (1993).
234. P. G. Szalay and R. J. Bartlett, “Multi-reference averaged quadratic coupled-cluster method: A size-extensive modification of multi-reference CI,” Chem. Phys. Lett. 214, 481-488 (1993).
235. S. A. Perera and R. J. Bartlett, “Relativistic effects at the correlated level: An application to interhalogens,” Chem. Phys. Lett. 216, 606-612 (1993).
236. L. Meissner and R. J. Bartlett, “Electron propagator theory with the ground state correlated by the coupled-cluster method,” Int. J. Quantum Chem. S27, 67-80 (1993).
237. J. D. Watts and R. J. Bartlett, “Triple excitations in coupled-cluster theory: Energies and analytical derivatives,” Int. J. Quantum Chem. S27, 51-66 (1993).
238. S. A. Perera, J. D. Watts and R. J. Bartlett, “A theoretical study of hyperfine coupling constants,” J. Chem. Phys. 100, 1425-1434 (1994).
239. S. A. Perera, D. E. Bernholdt, and R. J. Bartlett, “Localized Hartree product orbitals in correlated studies of molecules,” Int. J. Quantum Chem. 49, 559-573 (1994).
240. N. Oliphant and R. J. Bartlett, “A systematic comparison of molecular properties using Hartree-Fock, a hybrid Hartree-Fock density-functional-theory, and coupled-cluster methods,” J. Chem. Phys. 100, 6550-6561 (1994).
241. J. D. Watts and R. J. Bartlett, “Accurate electron affinities of small carbon clusters,” J. Chem. Phys. 101, 409-415 (1994).
242. S. A. Perera, H. Sekino and R. J. Bartlett, “Coupled-cluster calculations of indirect nuclear coupling constants: The importance of non-Fermi contact contributions,” J. Chem. Phys. 101, 2186-2191 (1994).
243. H. Sekino and R. J. Bartlett, “Nuclear coupling constants obtained by the equation-of-motion coupled cluster theory,” Chem. Phys. Lett. 225, 486-493 (1994).
244. J. D. Watts and R. J. Bartlett, “The inclusion of connected triple excitations in the equation-of-motion coupled-cluster method,” J. Chem. Phys. 101, 3073-3078 (1994).
245. N. Oliphant and R. J. Bartlett, “Theoretical determination of charge-transfer and ligand field transition energies for FeCl4- using the EOM-CCSD method,” J. Am. Chem. Soc. (Communication) 116, 4091-4092 (1994).
246. M. Urban, J. D. Watts and R. J. Bartlett, “On the accuracy of molecular properties by coupled-cluster methods for some difficult examples: oxygen atom, iron atom, and cyano radical,” Int. J. Quantum Chem. 52, 211-225 (1994).
247. J. D. Watts and R. J. Bartlett, “Coupled-cluster singles, doubles and triples calculations with Hartree-Fock and Brueckner orbital reference determinants. A comparative study,” Int. J. Quantum Chem. 28, 195-203 (1994).
248. T. Pluta, J. Noga and R. J. Bartlett, “Determination of higher electric polarizability tensors from unrelaxed coupled cluster density matrix calculations of electric multipole moments,” Int. J. Quantum Chem. 28, 379-393 (1994).
249. G. Szalay and R. J. Bartlett, “Analytic energy gradients for the two-determinant coupled cluster method with application to singlet excited states of butadiene and ozone,” J. Chem. Phys. 101, 4936-4944 (1994).
250. H. Sekino, N. Oliphant and R. J. Bartlett,  “Property evaluation using the Hartree-Fock-density-functional-theory method: An efficient formalism for first- and second-order properties,” J. Chem. Phys. 101, 7788-7794 (1994).
251. Balkova and R. J. Bartlett, “A multireference coupled-cluster study of the ground state and lowest excited states of cyclobutadiene,” J. Chem. Phys. 101, 8972-8987 (1994).
252. Cernusak, M. Urban, J. F. Stanton and R. J. Bartlett, “C2H4 B2N2: ab initio prediction of structure and properties of ring and chain compounds,” J. Phys. Chem. 98, 8653-8659 (1994).
253. J. D. Watts and R. J. Bartlett, “On the existence of BH5,” J. Amer. Chem. Soc. (Communication) 117, 825-826 (1995).
254. J. D. Watts and R. J. Bartlett, “Economical triple excitation equation-of-motion coupled-cluster methods for excitation energies,” Chem. Phys. Lett., 233, 81-87 (1995).
255. M. Nooijen and R. J. Bartlett, “Equation of motion coupled cluster method for electron attachment,” J. Chem. Phys. 102, 3629-3647 (1995).
256. H. Sekino and R. J. Bartlett, “Frequency-dependent hyperpolarizabilities in the coupled-cluster method: The Kerr effect for molecules,” Chem. Phys. Lett. 234, 87-93 (1995).
257. M. Nooijen and R. J. Bartlett, “Description of core-excitation spectra by the open-shell electron-attachment equation-of-motion coupled cluster method,” J. Chem. Phys. 102, 6735-6756 (1995).
258. J. D. Watts, M. Urban and R. J. Bartlett, “Accurate electrical and spectroscopic properties of X 1S+ BeO from coupled-cluster methods,” Theor. Chim. Acta 90, 341-355 (1995).
259. Balkova and R. J. Bartlett, “On the singlet-triplet separation in methylene: A critical comparison of single- versus two-determinant (generalized valence bond) coupled cluster theory,” J. Chem. Phys. 102, 7116-7123 (1995).
260. S. A. Kucharski and R. J. Bartlett, “Sixth-order many-body perturbation theory for molecular calculations,” Chem. Phys. Lett. 237, 264-272 (1995).
261. L. Meissner and R. J. Bartlett, “A dressing for the matrix elements of the singles and doubles equation-of-motion coupled-cluster method that recovers additive separability of excitation energies,” J. Chem. Phys. 102, 7490-7498 (1995).
262. P.G. Szalay, M. Nooijen and R. J. Bartlett, “Alternative ansätze in single reference coupled-cluster theory. III. A critical analysis of different methods,” J. Chem. Phys. 103, 281-298 (1995).
263. S.R. Gwaltney and R. J. Bartlett “An application of the equation-of-motion coupled cluster method to the excited states of formaldehyde, acetaldehyde, and acetone,” Chem. Phys. Lett. 241, 26-32 (1995).
264. S. A. Perera, R. J. Bartlett and P. von R. Schleyer, “Predicted NMR coupling constants and spectra for ethyl carbocation: A fingerprint for nonclassical hydrogen-bridged structures,” J. Am. Chem. Soc. (Communication) 117, 8476-8477 (1995).
265. P.G. Szalay and R. J. Bartlett, “Approximately extensive modifications of the multireference configuration interaction method: A theoretical and practical analysis,” J. Chem. Phys. 103, 3600-3612 (1995).
266. J.E. Del Bene, J. D. Watts and R. J. Bartlett, “The electronic absorption spectra of Cl-O-Cl and Cl-Cl-O. An ab initio EOM-CCSD(T) investigation,” Chem. Phys. Lett. 246, 541-545 (1995).
267. J.A. Franz, T. Autry, D.M. Camaioni, J. Watts and R.J. Bartlett, “Role of aromatic structure in pathways of hydrogen transfer and bond cleavage in coal liquification,” Coal Sci. and Tech. 24, 1411-1414 (1995).
268. S. R. Gwaltney, M. Nooijen and R. J. Bartlett, “Simplified methods for equation-of-motion coupled-cluster excited state calculations,” Chem. Phys. Lett. 248, 189-198 (1996).
269. M. Nooijen and R. J. Bartlett, “General spin adaptation of open-shell coupled cluster theory,” J. Chem. Phys. 104, 2652-2668, (1996).
270. S. A. Perera, M. Nooijen and R. J. Bartlett, “Electron correlation effects on the theoretical calculation of nuclear magnetic resonance spin-spin coupling constants,” J. Chem. Phys. 104, 3290-3305 (1996).
271. J. D. Watts, J. A. Franz, and R. J. Bartlett. “Radical hydrogen transfer reactions: benchmark calculations on the C2H4…H…C2H4 transition state,” Chem. Phys. Lett. 249, 496-500 (1996).
272. Korkin, A. Balkova, R. J. Bartlett, R. J. Boyd and P. von R. Schleyer, “The 28-electron tetraatomic molecules: N4, CN2O, BFN2, C2O2, B2F2, CBFO, C2FN and BNO2. Challenges for computational and experimental chemistry,” J. Phys. Chem. 100, 5702-5714 (1996).
273. J. Olsen, P. Jørgensen, H. Koch, A. Balkova and R. J. Bartlett, “Full configuration-interaction and state of the art correlation calculations on water in a valence double-zeta basis with polarization functions,” J. Chem. Phys. 104, (20) 8007-8015 (1996).
274. J-Q. Sun and R. J. Bartlett, “Second-order many-body perturbation-theory calculations in extended systems,” J. Chem. Phys. 104, 8553-8565 (1996).
275. S. A. Perera and R. J. Bartlett, “Structure and NMR spectra of the 2-norbornyl carbocation: prediction of 1J(13C13C) for the bridged, pentacoordinate carbon atom,” J. Amer. Chem. Soc. (Communication) 118, 7849-7850 (1996).
276. J. D. Watts and R. J. Bartlett, “Iterative and non-iterative triple excitation corrections in coupled-cluster methods for excited electronic states: The EOM-CCSDT-3 and EOM-CCSD( ) methods,” Chem. Phys. Lett. 258, 581-588 (1996).
277. J-Q. Sun and R. J. Bartlett, “Correlated prediction of the photoelectron spectrum of polyethylene: explanation of XPS and UPS measurements,” Phys. Rev. Lett. 77, 3669-3672 (1996).
278. J. D. Watts, S. R. Gwaltney and R. J. Bartlett, “Coupled-cluster calculations of the excitation energies of ethylene, butadiene, and cyclopentadiene,” J. Chem. Phys. 105, 16, 6979-6988 (1996).
279. Korkin and R. J. Bartlett, “Theoretical prediction of 2,4,6–trinitro 1,3,5-triazine (TNTA). A new, powerful, high-energy density material?” J. Am. Chem. Soc. (Communication) 118, 12244-12245 (1996).
280. G. L. Gutsev and R. J. Bartlett, “A theoretical study of the valence- and dipole-bound states of the nitromethane,” J. Chem. Phys. 105, 8785-8792 (1996).
281. Korkin, J. Leszczynski, and R. J. Bartlett, “Theoretical ab initio study of CN2O2 structures: prediction of nitryl cyanide as a high-energy molecule,” J. Phys. Chem. 100, 51, 19840-19846 (1996).
282. J. Mei, H. J. Monkhorst, and R. J. Bartlett, “On the intrinsic conductivity of polysulphur-nitride,” Zeitschrift für. Physik. 101, 73-78 (1996).
283. P. Bracken and R. J. Bartlett, “Calculation of Gaussian integrals using symbolic manipulation,” Int. J. of Quant. Chem. 62, 557-570 (1997).
284. R. J. Bartlett, J. E. Del Bene, S. A. Perera, and R. P. Mattie, “Ammonia: the prototypical lone pair molecule,” J. Mol. Structure (Theochem) 400, 157-168 (1997). (In Benchmark Ab Initio Calculations of Small Molecules, a special issue of Theochem, C. E. Dykstra and A. J. Thakkar, eds.)
285. G. L. Gutsev and R. J. Bartlett, “Electron affinity of NH: a coupled-cluster and Hartree-Fock-density-functional-theory study,” Chem. Phys. Lett. 265, 12-18 (1997).
286. Korkin, A. Lowrey, J. Leszczynski, D. B. Lempert, and R. J. Bartlett, “Theoretical ab initio study of CN2O3 structures: prediction of new high-energy molecules,” J. Phys. Chem. A 101, 2709-2714 (1997).
287. M. Nooijen, S. A. Perera and R. J. Bartlett, “Partitioned equation-of-motion coupled cluster approach to indirect nuclear spin-spin coupling constants,” Chem. Phys. Lett. 266, 456-464 (1997).
288. R. Steckler, G. M. Thurman, J. D. Watts and R. J. Bartlett, “Ab initio direct dynamics study of OH + HCl ® Cl + H2O,” J. Chem. Phys. 106, 3926-3933 (1997).
289. S. A. Perera, L. M. Salemi and R. J. Bartlett, “Hyperfine coupling constants of organic radicals,” J. Chem. Phys. 106, 4061-4066, (1997).
290. K. K. Baeck and R. J. Bartlett, “Ab initio study of chemical species in BCl3 plasma: structure, spectra and decomposition Paths,” J. Chem. Phys. 106, 4604-4617 (1997).
291. J-Q. Sun and R. J. Bartlett, “Convergence of many-body perturbation methods with lattice summations in extended systems,” J. Chem. Phys. 106, 5554-5563 (1997).
292. J. E. Del Bene, J. D. Watts and R. J. Bartlett, “Coupled-cluster calculations of the excitation energies of benzene and azabenzenes,” J. Chem. Phys. 106, 6051-6060 (1997).
293. M. Nooijen and R. J. Bartlett, “A new method for excited states: Similarity transformed equation-of-motion coupled-cluster theory,” J. Chem. Phys. 106, 6441-6448 (1997).
294. M. Nooijen and R. J. Bartlett, “Similarity transformed equation-of-motion coupled-cluster study of ionized, electron attached, and excited states of free base porphin,” J. Chem. Phys. 106, 6449-6455 (1997).
295. M. Nooijen and R. J. Bartlett, “Analysis of long-range effects in many-body correlation approaches for one-dimensional periodic systems,” Int. J. Quantum Chem. 63, 601-614 (1997).
296. K. K. Baeck, J. D. Watts, and R. J. Bartlett, “Analytic energy gradients with frozen molecular orbitals in coupled-cluster and many-body perturbation theory methods: systematic study of the magnitude and trends of the effects of frozen molecular orbitals,” J. Chem. Phys. 107, 3853-3863 (1997).
297. G. L. Gutsev, R. J. Bartlett, A. I. Boldyrev, and J. Simons, “Adiabatic electron affinities of small superhalogens: LiF2, LiCl2, NaF2, and NaCl2,” J. Chem. Phys. 107, 3867-3875 (1997).
298. G. L. Gutsev, M. Nooijen, and R. J. Bartlett, “Valence and excited dipole-bound states of polar diatomic anions: LiH-, LiF-, LiCl-, NaH-, NaF-, NaCl-, BeO-, and MgO-,” Chem. Phys. Lett. 276, 13-19 (1997).
299. J-Q. Sun and R. J. Bartlett, “Many-body perturbation theory for quasiparticle energies,” J. Chem. Phys. 107, 5058-5071 (1997).
300. P. B. Rozyczko, S. A. Perera, M. Nooijen, and R. J. Bartlett, “Correlated calculations of molecular dynamic polarizabilities,” J. Chem. Phys. 107, 6736-6747 (1997).
301. M. Nooijen and R. J. Bartlett, “Similarity transformed equation-of-motion coupled-cluster theory: Details, examples, and comparisons,” J. Chem. Phys. 107, 6812-6830 (1997).
302. P. Rozyczko and R. J. Bartlett, “Frequency dependent equation-of-motion coupled-cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?” J. Chem. Phys. 107, 10823-10826 (1997).
303. P. Rozyczko and R.J. Bartlett, Response to “Comment on ‘Frequency-dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?” [J. Chem. Phys. 109, 3293 (1998)], J. Chem. Phys. 109 (20), 9201-9203 (1998).
304. J.-Q. Sun and R. J. Bartlett, “Correlated vibrational frequencies of polymers. MBPT(2) for all-trans polymethinemine,” J. Chem. Phys. 108, 301-307 (1998).
305. J.-Q. Sun and R. J. Bartlett, “Convergence behavior of many-body perturbation theory with lattice summations in polymers,” Phys. Rev. Let. 80, 349-352 (1998).
306. J. D. Watts and R. J. Bartlett, “Coupled-cluster calculations of structure and vibrational frequencies of ozone: Are triple excitations enough?”J. Chem. Phys. 108, 2511-2514 (1998).
307. G. L. Gutsev, M. Nooijen and R. J. Bartlett, “Valence and excited states of LiH-,” Phys. Rev. A 57, 1646-1651 (1998).
308. Korkin, M. Nooijen, R. J. Bartlett and K. O. Christe, “Theoretical study of the bicyclic nitrogen tetroxide cation, NO4+,” J. Phys. Chem. A 102, 1837-1842 (1998).
309. S.A. Kucharski and R. J. Bartlett, “Noniterative energy corrections through fifth-order to the coupled cluster singles and doubles method,” J. Chem. Phys. 108, 5243-5254 (1998).
310. S. A. Kucharski and R. J. Bartlett, “Sixth-order energy corrections with converged coupled cluster singles and doubles amplitudes,” J. Chem. Phys. 108, 5255-5264 (1998).
311. G. L. Gutsev, R. J. Bartlett and R. N. Compton, “ Electron affinities of CO2, OCS, and CS2,” J. Chem. Phys. 108, 6756-6762 (1998).
312. S. R. Gwaltney and R. J. Bartlett, “Coupled-cluster calculations of the electronic excitation spectrum of free base porphin in a polarized basis,” J. Chem. Phys. 108, 6790-6798 (1998).
313. P. Rozyczko and R. J. Bartlett, “The hyperpolarizability of trans-butadiene rerevisited,” J. Chem. Phys. 108, 7988-7993 (1998).
314. S. A. Kucharski and R. J. Bartlett, “An efficient way to include connected quadruple contributions into the coupled cluster method,” J. Chem. Phys. 108, 9221-9226 (1998).
315. J. E. Del Bene, S. R. Gwaltney, and R. J. Bartlett, “Base properties of H2CO in the excited 1n®p* state,” J. Phys. Chem. A 102, 5124-5127 (1998).
316. G. L. Gutsev and R. J. Bartlett, “Adiabatic electron affinities of PF5 and SF6: a coupled-cluster study,” Mol. Phys. 94, 121-125 (1998).
317. K. K. Baeck and R. J. Bartlett, “Ab initio study for the low lying electronic states of Al3 and Al3+: The photoelectron spectroscopy of Al3-,” J. Chem. Phys. 109, 1334-1341 (1998).
318. G. Gutsev, P. Jena and R. J. Bartlett, “Electric quadrupole moments and electron affinities of atoms from H to Cl: a coupled-cluster study,” Chem. Phys. Lett. 291, 547-552 (1998).
319. G. Gutsev, P. Jena and R. J. Bartlett, “Structure and stability of BF3*F and AlF3*F superhalogens,” Chem. Phys. Lett. 292, 289-294 (1998).
320. J-Q. Sun and R. J. Bartlett, “Analytical evaluation of energy derivatives in extended systems. I. Formalism,” J. Chem. Phys., J. Chem. Phys. 109, 4209-4223 (1998).
321. G. L. Gutsev and R. J. Bartlett, “Electron affinity of CH3 and BH3 and the structure of their anions,” Polish J. Chem. 72, 1604-1614 (1998). (Special issue of Polish Journal of Chemistry dedicated to W. Kolos, eds. B. S. Jeziorski)
322. M. Nooijen and R. J. Bartlett, “Elimination of Coulombic infinities through transformation of the Hamiltonian,” J. Chem. Phys. 109, 8232-8240 (1998).
323. G. L. Gutsev, P. Jena, and R. J. Bartlett, “Two thermodynamically stable states in SiO­ and PN‑,” Phys. Rev. A 58, 4972-4974 (1998).
324. J. E. Del Bene, J. D. Watts and R. J. Bartlett, “On the structure and properties of NH52+: A dication with two 2-electron 3-center bonds,” Int. J. Quantum Chem.70, 1003-1007 (1998).
325. S. R. Gwaltney and R. J. Bartlett, “Gradients for the partitioned equation-of-motion coupled-cluster method,” J. Chem. Phys. 110, 62-71 (1999).
326. G. L. Gutsev, P. Jena, and R. J. Bartlett, “Thermodynamical stability of CH3ONO and CH3ONO-: A coupled-cluster and Hartree-Fock-density functional theory study,” J. Chem. Phys. 110, 403-411 (1999).
327. G.L. Gutsev, P. Jena and R. J. Bartlett, “Structure and stability of the AlX and AlX- species,” J. Chem. Phys. 110, 2928-2935 (1999).
328. G. L. Gutsev, P. B. Rozyczko, R. J. Bartlett, and C. A. Weatherford, “Does N2- exist? A coupled cluster study,” J. Chem. Phys. 110, 5137-5139 (1999).
329. S. Kucharski, J. D. Watts and R. J. Bartlett, “Geometry and harmonic frequency of N2 with coupled cluster methods that include connected quadruple excitations,” Chem. Phys. Lett. 302, 295-301 (1999).
330. D. S. Peterka, M. Ahmed, A. G. Suits, K. J. Wilson, A. Korkin, M. Nooijen, and R. J. Bartlett “Unraveling the mysteries of metastable O4* ,” J. Chem. Phys. 110, 6095-6098 (1999). Erratum: J. Chem. Phys. 111, 5279 (1999).
331. P. Piecuch, S. A. Kucharski and R. J. Bartlett, “Coupled-cluster methods with internal and semi-internal triply and quadruply excited clusters: CCSDt and CCSDtq approaches,” J. Chem. Phys. 110, 6103- 6122 (1999).
332. S. Kucharski and R. J. Bartlett, “Connected quadruples for the frequencies of O3,” Comm., J. Chem. Phys. 110, 8233-8235 (1999).
333. S. R. Gwaltney, R. J. Bartlett, and M. Nooijen, “Gradients for the similarity transformed equation-of-motion coupled-cluster method,” J. Chem. Phys. 111, 58-64 (1999).
334. G. L. Gutsev, P. Jena and R. J. Bartlett, “A search for quadrupole-bound anions. I.,” J. Chem. Phys. 111, 504-511 (1999).
335. S. I. Ivanov and R. J. Bartlett, “Connections between the correlation potential and the static correlation kernel for two-electron densities in high-density limit,” Chem. Phys. Lett. 308, 449-455 (1999).
336. J. D. Watts and R. J. Bartlett, “Equation-of-motion coupled-cluster calculations of excitation energies. The challenge of ozone,” Spectrochimica Acta, Part A 55, 495-507 (1999).
337. J. E. Del Bene, S. A. Perera, and R. J. Bartlett, “Hydrogen bond types, binding energies, and 1H NMR chemical shifts,” J. Phys.Chem. A 103, 8121-8124 (1999).
338. S. Sekusak, M. G.  Cory, R. J. Bartlett, and A. Sabljic, “Dual-level direct dynamics of the hydroxyl radical reaction with ethane and haloethanes: Toward a general reaction parameter method,” J. Phys. Chem. A 103, 11394-11405 (1999).
339. S. A. Perera and R. J. Bartlett, “Coupled-cluster calculations of Raman intensities and their application to N4 and N5-, Chem. Phys. Lett. 314, 381-387 (1999).
340. S. Ivanov, S. Hirata, and R. J. Bartlett, “Exact exchange treatment for molecules in finite-basis-set Kohn-Sham theory,” Phy. Rev. Lett. 83, 5455-5458 (1999).
341. S. Hirata, M. Head-Gordon, and R. J. Bartlett, “Configuration interaction singles, time-dependent Hartree-Fock, and time-dependent density functional theory for the electronic excited states of extended systems, J. Chem. Phys. 111, 10774-10786 (1999).
342. R. J. Bartlett, “On the correlation problem in atomic and molecular systems. Calculation of wavefunction components in Ursell-type expansion using quantum-field theoretical methods” by J. Cizek [J. Chem. Phys. 45, 4256 (1966)], Theor. Chem. Acc. 103, 273-275 (2000).
343. J. E. DelBene, S. A. Perera, and R. J. Bartlett, “Predicted NMR coupling constants across hydrogen bonds: A fingerprint for specifying hydrogen bond type?,” Communication, J. Am. Chem. Soc. 122, 3560-3561 (2000).
344. S. A. Perera, R. J. Bartlett, “NMR spin-spin coupling constants for hydrogen bonds of [F(HF)n]-, n = 1-4, Clusters,”  Communication, J. Am. Chem. Soc. 122, 1231-1232 (2000).
345. R. J. Bartlett, “Exploding the mysteries of nitrogen,” Chemistry & Industry 4, 140-143 (2000).
346. M. Musial, S. Kucharski, and R. J. Bartlett, “T5 operator in coupled cluster calculations,” J. Chem. Phys. 320, 542-548 (2000).
347. S. Hirata, R. J. Bartlett, “High-order coupled-cluster calculations through connected octuple excitations,” Chem. Phys. Lett. 321, 216-224 (2000).
348. S. Hirata, R. J. Bartlett, “Many-body Green’s-function calculations on the electronic excited states of extended systems,” J. Chem. Phys. 112, 7339-7344 (2000).
349. J. E. Del Bene, A. Perera, R. J. Bartlett, I. Alkorta, and J. Elguero, “4J(31P-31P) coupling constants through N-H+-N hydrogen bonds: A comparison of computed ab initio and experimental data,” J. Phys. Chem. A  104, 7165-7166 (2000).
350. S. Hirata, M. Nooijen, R. J. Bartlett, “High-order determinantal equation-of-motion coupled-cluster (EOM-CCSDT, EOM-CCSDTQ, EOM-CCSDTQP, and EOM-CCSDTQPH) calculations for electronic excited states,” Chem. Phys. Lett.  326, 255-262 (2000).
351. S. Sekusak, P. Piecuch, R. J. Bartlett, M.G. Cory, “A general reaction path dual-level direct dynamics calculation of the reaction of hydroxyl radical with dimethyl sulfide,” J. Phys. Chem. A 104, 8779-8786 (2000).
352. S. Hirata, M. Nooijen, and R. J. Bartlett, “High-order determinantal equation-of-motion coupled cluster calculations for ionized and electron-attached states,” Chem. Phys. Lett. 328, 459-468 (2000).
353. J. E. DelBene and R. J. Bartlett, “N-N Spin-Spin coupling constants [2hJ(15N-15N)] across N-H—N hydrogen bonds in neutral complexes: To what extent does the bonding at the nitrogens influence 2hJN-N?,” Communication, J. Am. Chem. Soc. 122, 10480-10481 (2000).
354. S. A. Kucharski, M. Kolaski, and R. J. Bartlett, “Toward the limits of predictive electronic structure theory? Connected quadruple excitations for large basis set calculations,” J. Chem. Phys. 114, 692-700 (2001).
355. S. Ivanov and R. J. Bartlett, “An exact second-order expression for the density functional theory correlational potential for molecules,” J. Chem. Phys. 114, 1952-1955 (2001).
356. J. E. DelBene, S. A. Perera, and R. J. Bartlett, “What parameters determine N-N and O-O coupling constants (2hJx-x) across X-H+-X hydrogen bonds?” J. Phys. Chem. A 105, 930-934 (2001).
357. K. Runge, M.G. Cory, and R. J. Bartlett, “The calculation of thermal rate constants for gas phase reactions: A semi-classical flux-flux autocorrelation function (QCFFAF) approach,” J. Chem. Phys. 114, 5141-5148 (2001).
358. M. Tobita and R. J. Bartlett, “Structure and stability of N6 isomers and their spectroscopic characteristics,” J. Phys., Chem. A 105, 4107-4113 (2001).
359. T. M. Henderson, K. Runge, and R. J. Bartlett, “Electron correlation in artificial atoms,” Chem. Phys. Lett. 337, 138-142 (2001).
360. M. Tobita, S. Hirata, and R. J. Bartlett, “A crystalline orbital study of polydiacetylenes,” J. Chem. Phys. 114, 9130-9141 (2001).
361. S. Fau and R. J. Bartlett, “Possible products of the end-on-addition of  to ,” J. Phys. Chem. A 105, 4096-4106 (2001).
362. L. Meissner and R. J. Bartlett, ” A new approach to the problem of noniterative corrections within the coupled-cluster framework,” J. Chem. Phys. 115, 50-61 (2001).
363. S. Hirata, S. Ivanov, I. Grabowski, R. J. Bartlett, K. Burke and J. D. Talman, “Can optimized effective potentials be determined uniquely?” J. Chem. Phys. 115, 1635-1649 (2001).
364. Y. Hsiao, K. Runge, M.G. Cory, and R. J. Bartlett, “Direct molecular dynamics using quantum chemical hamiltonians: C60 impact on a passive surface,” J. Phys. Chem. 105, 7004-7010 (2001).
365. K. J. Wilson, S. A. Perera and R. J. Bartlett, “Stabilization of the pseudo-benzene N6 ring with oxygen,” J. Phys. Chem. A 105, 7693-7699 (2001).
366. M. Musial, S. Kucharski, and R. J. Bartlett, “Coupled cluster study of the triple bond,” Special Issue of THEOCHEM in honor of Josef Paldus, J. Mol Structure 547, 269-278 (2001).
367. S. A. Perera and R. J. Bartlett, “A correlated ab initio study of Karplus relations for model peptides,” J. Mag. Res. 39, S183-S189 (2001).
368. S. Hirata, I. Grabowski, M. Tobita and R. J. Bartlett, “Highly accurate treatment of electron correlation in polymers:  Coupled-cluster and many-body perturbation theories,” Chem. Phys. Lett. 345, 475-480 (2001).
369. S. Hirata, M. Nooijen, I. Grabowski and R.J. Bartlett, “Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis,” J. Chem. Phys. 114, 3919-3928 (2001). Erratum: J. Chem. Phys. 115 (8), 3967-3968 (2001).
370. S. Kucharski, M. Wloch, M. Musial and R.J. Bartlett, “Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method,” J. Chem. Phys. 115, 8263-8266 (2001).
371. J. E. Del Bene, M. J. T. Jordan, S. A. Perera and R. J. Bartlett, “Vibrational effects on F-F spin-spin coupling constants (2hJF-F) in FHF-1 and FDF-1,” J. Phys. Chem. A 105, 8399-8402 (2001).
372. J. E. Del Bene, S. A. Perera, and R. J. Bartlett, “15N-15N spin coupling constants across N-H-N and N-H+-N hydrogen bonds: Can coupling constants provide reliable estimates of N-N distances in biomolecules?” Mag. Res. In Chem. 39, S109-S1114 (2001).
373. S. Ivanov, S. Hirata and R. J. Bartlett, “Finite-basis-set optimized effective potential exchange-only method,” J. Chem. Phys. 116, 1269-1276 (2002).
374. J. Szczepanski, J. Banisaukas, M. Vala, S. Hirata, R.J. Bartlett, and M. Head Gordon, “Vibrational and electronic spectroscopy of the fluorene cation,” J. Phys. Chem. A 106, 63-73 (2002).
375. Grabowski, S. Hirata, S. Ivanov and R.J. Bartlett, “Ab initio density functional theory: OEP-MBPT(2) – a new orbital-dependent correlation functional,” J. Chem. Phys. 116, 4415-4425 (2002).
376. A.D. Yau, S.A. Perera, and R.J. Bartlett, “Vertical ionization potentials of ethylene: the right answer for the right reason,” Mol. Phys. 100, 835-842 (2002).
377. S. Hirata, S. Ivanov, I. Grabowski, and R.J. Bartlett, “Time-dependent density functional theory employing optimized effective potentials,” J. Chem. Phys. 116, 6468-6481 (2002).
378. J. E. Del Bene, S. A. Perera and R. J. Bartlett, “One-bond (1d J(H-H) ) and three-bond (2d J(X-M)  ) spin-spin coupling constants across X-H…H-M dihydrogen bonds,” J. Phys. Chem. A 106, 9331-9337 (2002).
379. M. Musial, S. Kucharski and R. J. Bartlett, “Diagrammatic structure of the general coupled cluster equations,” Mol. Phys. 100, 1867-1872 (2002).
380. Beste, K. Runge and R. J. Bartlett, “Ensuring n-representability: Coleman’s algorithm,” Chem. Phys. Lett. 355, 263-269 (2002).
381. J. E. Del Bene, R. J. Bartlett and J. Elguero, “Interpreting 2h J(F,N) , 1hJ(H,N), and 1J(F,H) in the hydrogen-bonded FH-collidine complex,” Mag. Reson. Chem. 40, 767-771 (2002).
382. M. Musial, S. A. Kucharski and R. J. Bartlett, “Formulation and implementation of the full coupled-cluster method through pentuple excitations,” J. Chem. Phys. 116, 4382-4388 (2002).
383. Beste and R. J. Bartlett, “The electronic structure of SiO3: A problematic example for coupled cluster methods,” Chem. Phys. Lett. 366, 100-108 (2002).
384. S. Fau, K. Wilson and R. J. Bartlett, “On the stability of N5+N5-,” J. Phys. Chem. A 106, 4639-4644 (2002). Erratum: J. Chem. Phys. A 108, 236 (2004).
385. R. J. Bartlett, “To Multireference or Not to Multireference: That is the Question?” Int. J. Mol. Sci. 3, 579-603 (2002).
386. J. Del Bene, S.A. Perera, R.J. Bartlett, J. Elguero, I. Alkorta, C. Lopez-Leonardo, and M. Alajarin, “3hJ(15N-31P) Spin-spin coupling constants across N-H—O-P hydrogen bonds,” J. Am. Chem. Soc. 124, 6393-6397 (2002).
387. 387.        N. Flocke and R. J. Bartlett, “Localized correlation treatment using natural bond orbitals,” Chem. Phys. Lett. 367, 80-89 (2003).
388. M. Musial, S. A. Kucharski and R. J. Bartlett, “Equation-of-motion coupled cluster method with full inclusion of the connected triple excitations for ionized states: IP-EOM-CCSDT,” J. Chem. Phys. 118, 1128-1136   (2003).
389. R. Podeszwa and R.J. Bartlett, “Crystal orbital study of polycarbonyl”, Int. J. Quant. Chem. 95, 638-642 (2003).
390. T.M. Henderson, K. Runge and R.J. Bartlett, “Excited states in artificial atoms via the equation-of-motion coupled cluster theory,” Phys. Rev. B 67, 045320/1-045320/8 (2003).
391. J.E. Del Bene, S.A. Perera and R.J. Bartlett, “Two-bond F19-N15 spin-spin coupling constants (2HJN-F) across N-H+••F hydrogen bonds,” J. Chem. Phys. A 107, 3121-3125 (2003).
392. J.E. Del Bene, S.A. Perera and R.J. Bartlett, “Two-bond N15-F19 spin-spin coupling constants (2hJN-F) across N-H+••F hydrogen bonds,” J. Phys. Chem. A 107, 3126-3131 (2003).
393. J.E. Del Bene, S.A. Perera and R.J. Bartlett, “Two-bond C13-N15 spin-spin coupling constants (2hJC-N) across C-H-N hydrogen bonds,” J. Phys. Chem. A 107, 3222-3227 (2003).
394. J. E. Del Bene, K. Runge and R.J. Bartlett, “A quantum chemical mechanism for the water-initiated decomposition of silica,” Comp. Mater. Sci. 27, 102-108 (2003).
395. C.E. Taylor, M.G. Cory, R.J. Bartlett and W. Thiel, “The transfer Hamiltonian: a tool for large scale simulations with quantum mechanical forces,“ Comp. Mater. Sci.  27,  204-211 (2003).
396. S. Ivanov, S. Hirata, I. Grabowski and R.J. Bartlett, “Connections between second-order Goerling-Levy and many-body perturbation approaches in density functional theory,” J. Chem. Phys. 118, 461-470 (2003).
397. N. Flocke and R.J. Bartlett, “Correlation energy estimates in periodic extended systems using the localized natural bond orbital coupled cluster approach,” J. Chem. Phys. 118, 5326-5334 (2003).
398. M. Tobita, S. Hirata and R.J. Bartlett, “The analytical energy gradient scheme in the Gaussian based Hartree-Fock and density functional theory for two-dimensional systems using the fast multipole method,” J. Chem. Phys. 118, 5776-5792 (2003).
399. S. Fau and R.J. Bartlett, “Gaussian basis sets for highly accurate calculations of isotropic hyperfine coupling constants at hydrogen,” J. Phys. Chem. A 107, 6648-6655 (2003).
400. Afaf al Derzi, S. Fau and R.J. Bartlett, “A benchmark study of isotropic hyperfine coupling constants for hydrogen: influence of geometry, correlation method, and basis set,” J. Phys. Chem. A 107, 6656-6667 (2003).
401. M. Musial and R.J. Bartlett, “Equation-of-motion coupled cluster method with full inclusion of connected triple excitations for electron-attached states: EA-EOM-CCSDT,” J. Chem. Phys. 119, 1901-1908 (2003).
402. T. Kinoshita, O. Hino and R.J. Bartlett, “Singular value decomposition approach for approximate coupled cluster method,” J. Chem. Phys.    119, 7756-7762 (2003).
403. T. Zhu, J. Li, S. Yip, R.J. Bartlett, S.B. Trickey and N.H. de Leeuw, “Deformation and fracture of a SiO2 nanorod,” Molecular Simulation 29, 671-676 (2003).
404. M. Tobita, S. A. Perera, M. Musial, R.J. Bartlett, M. Nooijen and J. S. Lee, “Critical comparison of single-reference and multireference coupled-    cluster methods:  Geometry, harmonic frequencies, and excitation energies of N2O2,” J. Chem. Phys. 119, 10713-10723 (2003).
405. M. Musial and R.J. Bartlett, “EOM-CCSDT study of the low-lying ionization     potentials of ethylene, acethylene and formaldehyde,” Chem. Phys. Lett. 384, 210-214 (2004).
406. H.  Chang, A. J. Boone, R. J. Bartlett, and N. J. Richards, “Towards computational description of nitrile hydration studies of the ground state bonding and spin-dependent energetics of mononuclear, non-heme Fe(III) complexes,” Inorganic Chemistry  43, 458-472 (2004).
407. S. Hirata, R. Podeszwa, M. Tobita and R. J. Bartlett, “Coupled-cluster singles and doubles for extended systems,” J. Chem. Phys. 120, 2581-2592 (2004).
408. 408.        A. Beste and R.J. Bartlett, “Independent particle theory with electron correlation,” J. Chem. Phys. 120, 8395-8404 (2004).
409. M. Musial and R.J. Bartlett, “Fock space multi-reference coupled cluster        method with full inclusion of connected triples for excitation energies,” J. Chem. Phys. 121, 1670-1675 (2004).
410. Hino, T. Kinoshita and R.J. Bartlett, “Singular value decomposition applied to the compression of T3 amplitude for the coupled cluster,” J. Chem. Phys. 121, 1206-1213 (2004).
411. T. Henderson and R. J. Bartlett, “Short-range corrections to the correlation hole,” Phys. Rev. A 70, 022512/1-022512/12 (2004).
412. N. Flocke and R.J. Bartlett, “A natural linear scaling coupled-cluster method,” J. Chem. Phys. 121, 10935-10944 (2004).
413. R. J. Bartlett, I. Grabowski, S. Hirata, and S. Ivanov, “The exchange-correlation potential in ab initio density functional theory, J. Chem. Phys. 122, 034104/1-034104/12 (2005).
414. S. Hirata, S. Ivanov, R.J. Bartlett and I. Grabowski, “Exact-exchange time-dependent density functional theory for static and dynamic polarizabilities,” Phys. Rev. A  71, 032507/1-032507/7 (2005).
415. V. Lotrich, R.J. Bartlett and I. Grabowski, “Intramolecular potential energy surfaces computed from DFT: The right answer for the right reason,” Chem. Phys. Letts. 405, 43-48 (2005).
416. S. Villaume, C. Daniel, A. Strich,  A. Perera and R.J. Bartlett, “Quantum chemical study of the electronic structure of NiCH2+ in its ground state and low-lying electronic excited states,” J. Chem. Phys. 122, 044313/1-044313/6 (2005).
417. D. Taylor, K. Runge and R.J. Bartlett, ”Study of the effect of hydration on    the tensile strength of silica nanotube,” Mol. Phys. 103, 2019-2026 (2005).
418. Perera, P. Rozyczko, R.J. Bartlett, and S. Hirata, “Improving the performance of direct coupled cluster analytical gradients algorithms,” Mol. Phys. 103, 2081-2083 (2005).
419. T. Henderson and R.J. Bartlett, “Theory of the short-range correlation hole model,” Mol. Phys. 103, 2093-2104 (2005).
420. Bokhan, I. V. Schweigert and R.J. Bartlett, ”Interconnection between functional derivative and effective operator approaches to ab initio density functional theory”, Mol. Phys. 103, 2299-2308 (2005).
421. M. Musial and R.J. Bartlett, “A critical comparison of various connected quadruple excitation approximations in the coupled-cluster treatment of bond-breaking,” J. Chem. Phys. 122, 224102/1-224102/9 (2005).
422. M. Musial, L. Meissner, S. Kucharski and R.J. Bartlett, “Molecular applications of the intermediate Hamiltonian Fock-space coupled-cluster method for excitation energies,” J. Chem. Phys. 122, 224110/1-224110/10 (2005).
423. R. J. Bartlett, V. F. Lotrich and I.V. Schweigert, “Ab initio DFT:  The best of both worlds?” J. Chem. Phys. 123, 062205/1-062205/21 (2005).
424. T. Kinoshita, O. Hino and R.J. Bartlett, “Coupled-cluster method tailored by configuration interaction,” J. Chem. Phys. 123, 074106/1-074106/6 (2005).
425. A. Beste and R.J. Bartlett, “Correlated one particle method: numerical results,” J. Chem. Phys. 123, 154103/1-154103/11 (2005).
426. A. Taube and R.J. Bartlett, “Frozen natural orbitals: Systematic basis set truncation for coupled-cluster theory,” Coll. Czech. Chem. Commun. 70, 837-850 (2005).
427. J. McClellan, T. Hughes and R.J. Bartlett, “Applications of the transfer Hamiltonian formalism to high energy model systems,” Int. J. Quantum Chem. Symp. 105, 914-920 (2005).
428. A. Al Derzi, S. Fau, and R. J. Bartlett, “High-level coupled-cluster methods for electron spin resonance spectra: On the experimental ESR spectrum of the silicyclobutane radical cation,” J. Phys. Chem. 110 (13), 4473-4478 (2006).
429. D. Bokhan and R. J. Bartlett, “Adiabatic ab initio time-dependent density functional theory employing optimized-effective-potential many-body perturbation theory potentials,” Phys. Rev. A 73, 022502/1-022502/18 (2006)
430. S.A. Perera and R. J. Bartlett, “Hidden symmetry in Fermi-contact NMR spin-spin coupling constants,” Mol. Phys. 104, 2403-2411 (2006).
431. O. Hino, T. Kinoshita, G. Chan and R.J. Bartlett, “Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone,” J. Chem. Phys. 124, 114311/1-114311/7 (2006).
432. A. Korkin, J.C. Greer, G. Bersuker, V. Karasiev, and R.J. Bartlett, “Computational design of Si/SiO2 interfaces: Stress and strain on the atomic scale,” Phys. Rev. B 73, 165312/1-165312/9 (2006).
433. M. Musial, K. Kowalska, and R.J. Bartlett, “Accurate calculation of vibrational frequencies in excited states with the full EOM-CCSDT method,” J. Mol. Struct. (THEOCHEM) 768, 103-109 (2006).
434. R.J. Bartlett, I. Schweigert, and V. Lotrich,”Ab initio DFT: Getting the right answer for the right reason,” Proceedings of the WATOC Plenary Sessions, J. Mol. Struct. (THEOCHEM) 771, 1-8 (2006).
435. D. Bokhan and R. J. Bartlett, “Ab initio density functional theory for spin-polarized systems,” Chem. Phys. Lett. 427, 466-471 (2006).
436. A. Korkin, R.J. Bartlett, V. V. Karasiev, J.C. Greer, T. M. Henderson, and G. Bersuker, “Computational design of silicon suboxides: chemical and mechanical forces on the atomic scale,” J. Computer-Aided Materials Design 13, 185-200 (2006).
437. A. Taube and R.J. Bartlett, “New perspectives on unitary coupled-cluster theory,” Int. J. Quant. Chem. 106, 3393-3401, (2006).
438. R.J. Bartlett, J. McClellan, J. Greer, and S. Monaghan, “Quantum mechanics at the core of multi-scale simulations,“ J. Computer-Aided Materials Design 13, 89-109 (2006).
439. I. V. Schweigert, V. F. Lotrich and R. J. Bartlett, “Ab initio correlation functionals from second-order perturbation theory,” J. Chem. Phys. 125, 104108/1-104108/14 (2006).
440. R.J. Bartlett and M. Musial, “Addition by subtraction in coupled-cluster theory: A reconsideration of the couple cluster and CI interface and the nCC hierarchy,” J. Chem. Phys.125, 204105/1-204105/17 (2006).
441. L. Meissner, S. Hirata and R.J. Bartlett, “Making more extensive use of the coupled-cluster wave function: from the standard energy expression to the energy expectation value,” Theor. Chem. Acc. 116, 440-449 (2006).
442. R. J. Bartlett and M. Musial, “Coupled-cluster theory in quantum chemistry”, Revs. of Modern Phys. 79, 291-352 (2007).
443. M. Musial and R.J. Bartlett, “Addition by subtraction in coupled cluster theory. II. Equation-of-motion coupled cluster method for excited, ionized and electron-attached states based on the nCC ground state wavefunction”, J. Chem. Phys. 127, 024106/1-024106/9 (2007).
444. S. Villaume, A. Strich. C. Daniel, S.A. Perera and R.J. Bartlett, “A coupled cluster study of the electronic spectroscopy and photochemistry of Cr(CO)6,” Phys. Chem. Chem. Phys. 9, 6115-6122 (2007).
445. S. Villaume, A. Strich, S.A. Perera and R.J. Bartlett, “Structure, spectra, and rearrangement mechanism of PH2F3: Revisiting a classic problem in structural inorganic chemistry,” J. Phys. Chem. A 111, 2220-2228 (2007).
446. S. Villaume, A. Strich, C.A. Ndoye, C. Daniel, S.A. Perera and R.J. Bartlett, “Theoretical study of the electronic structure of MCH2+ (M = Fe, Co, Ni),” J. Chem. Phys. 126, 154318/1-154318/9 (2007).
447. M.R. Berman, T. Tsuchiya, A. Gregusova, S.A. Perera and R.J. Bartlett, “HNNC radical and its role in the CH + N2 reaction,” J. Phys. Chem.  A 111, 6894-6899 (2007).
448. I. Grabowski, V. Lotrich and R.J. Bartlett, “Ab initio density functional theory applied to quasidegenerate problems,” J. Chem. Phys. 127, 154111/1-154111/10 (2007).
449. D. Bokhan and R.J. Bartlett, “Exact-exchange density functional theory for hyperpolarizabilities,” J. Chem. Phys. 127, 174102/1-174102/9 (2007).
450. A. Taube and R.J. Bartlett, “Improving upon CCSD(T):ΛCCSD(T). I. Potential energy surfaces,” J. Chem. Phys. 128, 044110/1-044110/13 (2008).
451. A. Taube and R.J. Bartlett, “Improving upon CCSD(T):ΛCCSD(T). II. Stationary formulation and derivatives,” J. Chem. Phys. 128, 044111/1-044111/9 (2008).
452. A. Taube and R.J. Bartlett, “Frozen natural orbital coupled-cluster theory: Forces and applications to decomposition of nitroethane,” J. Chem. Phys. 128, 164101/1 – 164101/17 (2008).
453. V. Lotrich, N. Flocke, M. Ponton, A. Yau, A. Perera, E. Deumens, and R.J. Bartlett, “Parallel implementations of electronic structure energy, gradient and Hessian calculations,” J. Chem. Phys. 128, 194104/1-194104/15 (2008).
454. A. Al Derzi, A. Gregusova, K. Runge, and R. J. Bartlett, “Structure and properties of disiloxane: An ab-initio and post-Hartree-Fock study,” Int. J. Quant. Chem. 108, 2088-2096 (2008).
455. M. Musial and R.J. Bartlett, “Intermediate Hamiltonian Fock-space multireference coupled-cluster method with full triples for calculation of excitation energies,” J. Chem. Phys. 129, 044101/1-044101/10 (2008).
456. T.F. Hughes, N. Flocke, and R.J. Bartlett, “Natural linear-scaled coupled-cluster theory with local transferable triple excitations: Applications to peptides,” J. Phys. Chem. A 112, 5994-6003 (2008).
457. T.F. Hughes and R.J. Bartlett, “Transferability in the natural linear-scaled coupled-cluster effective Hamiltonian approach: Applications to dynamic polarizabilities and dispersion coefficients,” J. Chem. Phys. 129, 054105/1 – 054105/13 (2008).
458. W. Gyorffy, R.J. Bartlett, and J.C. Greer, “Monte Carlo configuration interaction predictions for the electronic spectra of Ne, CH2, C2, N2, H2 compared to full configuration interaction calculations, J.Chem. Phys. 129, 064103/1 – 064103/10(2008).
459. T. Kus and R.J. Bartlett, “Different equation-of-motion coupled cluster methods with different reference functions: The formyl radical,” J. Chem. Phys. 129, 104301/1 – 104301/11 (2008).
460. I.V. Schweigert and R.J. Bartlett, “Effect of the nonlocal exchange on the performance of the orbital-dependent correlation functionals from second-order perturbation theory,” J. Chem. Phys. 129, 124109/1 – 124109/8 (2008).
461. M. Musial and R.J. Bartlett, “Multireference Fock-space coupled-cluster and equation-of-motion coupled-cluster theories: The detailed interconnections,” J. Chem. Phys. 129, 134105/1-134105/12 (2008).
462. F. Cargnoni, T. Kus, M. Mella, and R. J. Bartlett, “Ground state potential energy surfaces and bound states of M-He dimers (M = Cu, Ag, Au).  A theoretical investigation,” J. Chem. Phys. 129, 204307/1- 204307/12 (2008).
463. M. Musial and R.J. Bartlett, “Spin-free intermediate Hamiltonian Fock-space coupled-cluster theory with full inclusion of triple excitations for restricted Hartree Fock based triplet states,” J. Chem. Phys. 129, 244111/1-244111/6 (2008).
464. M. Musial and R.J. Bartlett, “Benchmark calculations of the Fock-space coupled cluster single, double, triple excitation method in the intermediate Hamiltonian formulation for electronic excitation energies,” Chem. Phys. Letts. 457, 267-270 (2008).
465. S.A. Perera, A. Gregusova, and R.J. Bartlett, “First calculations of 15N – 15N J values and new calculations of chemical shifts for high nitrogen systems; A comment on the long search for HN5 and its pentazole anion,” J. Phys. Chem. A 113 (13), 3197-3201 (2009).
466. T. Kus, V. Lotrich, and R.J. Bartlett, “Parallel implementation of the equation-of-motion coupled-cluster singles and doubles method and application for radical adducts of cytosine,” J. Chem. Phys. 130, 124122/1-124122/7 (2009).
467. A. Taube and R.J. Bartlett, “Rethinking linearized coupled-cluster theory,” J. Chem. Phys. 130, 144112/1 -144112/14 (2009).
468. T. Kus, V.F. Lotrich, A. Perera, and R. J. Bartlett, “An ab initio study of the (H2O)20H+ and (H2O)21H+ water clusters,” J. Chem. Phys. 131, 104313/1 – 104313/6 (2009).
469. T. Kus and R.J. Bartlett, “Improving upon the accuracy for doubly excited states within the coupled cluster singles and doubles theory,” J. Chem. Phys. 131, 124310/1 – 124310/10 (2009).
470. M. Musial, S.A. Kucharski, P. Zerzucha, T. Kus, and R.J. Bartlett, “Excited and ionized states of the ozone molecule with full triples coupled cluster methods,” J. Chem. Phys. 131, 194104/1 – 194104/10 (2009).
471. R. J. Bartlett, “Towards an exact correlated orbital theory for electrons,” Frontiers Article, Chem. Phys. Lett. 484, 1-9 (2009).
472. V.F. Lotrich, J.M. Ponton, A.S. Perera, E. Deumens, R.J. Bartlett, and B.A. Sanders, “Super instruction architecture of petascale electronic structure software: the story,” Mol. Phys. 108 (21-23), 3323-3330 (2010).
473. R.J. Bartlett, “Ab initio DFT and its role in electronic structure theory,” Mol. Phys. 108 (21-23), 3299-3311 (2010).
474. R.J. Bartlett, “The coupled-cluster revolution,” Mol. Phys. 108 (21-23), 2905-2920 (2010).
475. R.J. Bartlett, “A personal history of the Quantum Theory Project and the Sanibel meeting on the occasion of their fiftieth anniversary,” Mol. Phys. 108 (21-23), 2823-2839 (2010).
476. A. Melnichuk, A. Perera, and R.J. Bartlett, “Ab initio simulation of UV/vis absorption spectra for atmospheric modeling: method design for medium-sized molecules,” Phys. Chem. Chem. Phys. 12, 9726-9735 (2010).
477. A. Gregušová, S.A. Perera, and R.J. Bartlett, “Accuracy of computed 15N nuclear magnetic resonance chemical shifts,” J. Chem. Theory and Comp. 6, 1228-1239 (2010).
478. M. Musial and R.J. Bartlett, “Improving upon CCSD(TQf) for potential energy surfaces: ΛCCSD(TQf) models,” J. Chem. Phys. 133, 104102/1 – 104102/7 (2010).
479. F. Zhang, P. Maksyutenko, R. Kaiser, A. Mebel, A. Gregušová, S.A. Perera, and R.J. Bartlett, “On the directed gas phase synthesis of the imidoborane molecule (HNBH) – an isoelectronic molecule of acetylene (HCCH),” J. Phys. Chem. A 114, 12148-12154 (2010).
480. I. Yeriskin, S. McDermott, R.J. Bartlett, G. Fagas and J.C. Greer, “Electronegativity and electron currents in molecular tunnel junctions,” J. Phys. Chem. C 114, 20564-20568 (2010).
481. D.I. Lyakh and R.J. Bartlett, “An adaptive coupled-cluster theory: @CC approach,” J. Chem. Phys. 133, 244112/1 – 244112/15 (2010).
482. D.I. Lyakh, V.F. Lotrich, and R.J. Bartlett, “The ‘tailored’ CCSD(T) description of the automerization of cyclobutadiene,” Chem. Phys. Letts. 501, 166-171 (2011).
483. M. Musial and R. J. Bartlett, “Charge-transfer separability and size-extensivity in the equation-of-motion coupled cluster method: EOM-CCx “, J. Chem. Phys. 134, 034106/1 – 034106/12 (2011).
484. R.  Molt, Jr., T. Watson, Jr.,  V.F. Lotrich, and R.J. Bartlett, “RDX geometries, excited states, and revised energy ordering of conformers via MP2 and CCSD(T) methodologies: Insights into decomposition mechanism,” J. Phys. Chem. A 115, 884-890 (2011).
485. M. Musial, A. Perera, and R.J. Bartlett, “Multireference coupled-cluster theory: The easy way,” J. Chem. Phys. 134, 114108/1-10 (2011).
486. V.F. Lotrich and R.J. Bartlett, “External coupled-cluster perturbation theory: Description and application to weakly interaction dimers. Corrections to the random phase approximation,” J. Chem. Phys. 134, 184108/1-8 (2011).
487. A. Melnichuk and R.J. Bartlett, “Gas phase solvatochromic effects of phenol and naphthol photoacids,” J. Chem. Phys. 134, 244303/1-11 (2011).
488. M. Musial and R.J. Bartlett, “Multi-reference Fock space coupled-cluster method in the intermediate Hamiltonian formulation for potential energy surfaces,” J. Chem. Phys., 135 (4), 044121/1-8 (2011).
489. I. Grabowski, A. Teale, S. Śmiga, and R.J.  Bartlett, “Comparing ab initio density-functional and wave function theories: The impact of correlation on the electronic density and the role of the correlation potential,” J. Chem. Phys.135, 114111/1-12 (2011).
490. M. Musial, S. Kucharski and R.J. Bartlett, “Multireference double electron attached coupled cluster method with full inclusion of the connected triple excitations: MR-DA-CCSDT,” J. Chem. Theory and Comput10), 3088-3096 (2011).
491. E. Deumens, V. Lotrich, A. Perera, M.J. Ponton, B.A. Sanders, and R.J. Bartlett, “Software design of ACES III with the super instruction architecture,” Wiley Interdisciplinary Reviews – Computational Molecular Science 1 (6), 895-901 (2011).
492. R.J. Bartlett, “Coupled-cluster theory and its equation-of-motion extensions,” Wiley Interdisciplinary Reviews – Computational Molecular Science 2 (1), 126-138(2012).
493. D.I. Lyakh, M. Musial, V. Lotrich and R.J. Bartlett, “Multireference nature of chemistry: The coupled-cluster view,” Chem. Revs. 112, 182-243 (2012).
494. D. Lyakh and R.J. Bartlett, “A remark on the disconnected nature of Lagrande equations in the context of a linear-scaling implementation of the coupled-cluster energy gradients,” Mol. Phys. 110, 2343-2348 (2012).
495. P. Verma and R.J. Bartlett, “Increasing the applicability of density functional theory. II. Correlation potentials from the random phase approximation and beyond,” J. Chem. Phys. 136 (4), 044105 (2012).
496. P. Verma, A. Perera, and R.J. Bartlett, “Increasing the applicability of DFT. I. Non-variational correlation corrections from Hartree-Fock DFT for predicting transition states,” Chem. Phys. Letts. 524, 10-15 (2012).
497. P. Szalay, T. Watson, A. Perera, V. Lotrich, and R.J. Bartlett, “Benchmark studies on the building blocks of DNA. 1. Superiority of couple cluster methods in describing the excited states of nucleobases in the Franck-Condon region,” J. Phys. Chem. A 116 (25), 6702-6710 (2012).
498. P. Szalay, T. Watson, A. Perera, V. Lotrich,  G. Fogarasi, and R.J. Bartlett, “Benchmark studies on the building blocks of DNA. 2. Effect of biological environment on the electronic excitation spectrum of nucleobases,” J. Phys. Chem. A 116 (35), 8851-8860 (2012).
499. P. Verma and R.J. Bartlett, “Increasing the applicability of density functional theory. III. Do consistent Kohn-Sham density functional methods exist?” J. Chem. Phys. 137, 134102/1-12 (2012).
500. M. Musial, M. Olszówka, D. Lyakh, and R.J. Bartlett, “The equation-of-motion coupled cluster method for triple electron attached states: TEA-EOM-CC,” J. Chem. Phys. 137, 174102/1-9 (2012).
501. A. Melnichuk and R.J. Bartlett, “Relaxed active space: Fixing tailored-CC with high order coupled cluster. I.,” J. Chem. Phys. 137, 214103/1-11 (2012).
502. R.W. Molt,Jr.,  R.J. Bartlett, T. Watson, Jr. and A. Bazanté, “Conformers of CL-20 explosive and ab initio refinement using perturbation theory: Implications to detonation mechanisms,” J. Phys. Chem. A, 10.1021/jp305443h (2012).
503. R.W. Molt, Jr., A. Bazanté, T. Watson, Jr., and R.J. Bartlett, “Pragmatic ab initio prediction of enthalpies of formation for large molecules: accuracy of MP2 geometries and frequencies using CCSD(T) correlation energies,” J. Mol. Model. 10.1007/s00894-012-1663-1 (2012).
504. T.J. Watson Jr. and R.J. Bartlett, “Infinite order relaxation effects for core ionization energies with a variational coupled cluster ansatz,” Chem. Phys. Lett., 555, 235-238 (2013).
505. R.W. Molt, Jr., A. Bazanté, T.J. Watson Jr., and R.J. Bartlett, “The great diversity of HMX conformers: Probing the PES using CCSD(T),” J. Phys. Chem. A 117, 3467-3473 (2013).
506. T.J. Watson, Jr., V. Lotrich, P. Szalay, A. Perera, and R.J. Bartlett, “Benchmarking for perturbative triple-excitations in EE-EOM-CC methods,” J. Phys. Chem. A 117, 2569-2579 (2013).
507. S. Maity, D. Parker, B. Dangi. R. Kaiser, S. Fau, A. Perera, and R.J. Bartlett, “A crossed molecular beam and ab-initio investigation of the reaction of boron monoxide (BO; X#) with methylacetylene (CHCCH; XA) – competing atomic hydrogen and methyl loss pathways,” J. Phys. Chem. A 117, 11794-11807 [10.1021/jp402743y] (2013).
508. M. Musial, K. Kowalska-Szojda, D. Lyakh, and R.J. Bartlett, “Potential energy curves via double electron-attachment calculations: Dissociation of alkali metal dimers,” J. Chem. Phys. 138, 194103/1-8 (2013).
509. P.G. Szalay, T. Watson, A. Perera, V. Lotrich, and R.J. Bartlett, “Benchmark studies on the building blocks of DNA. 3. Watson-Crick and stacked base pairs,” J. Phys. Chem. A 117 (15), 3149-3157 (2013).
510. D. Lyakh and R.J. Bartlett, “Algebraic connectivity analysis in molecular electronic structure theory II: Total exponential formulation of second-quantized correlated methods, Mol. Phys. 112 (2), 213-260 [10.1080/00268976.2013.807946] (2014).
511. J. Byrd, R.J. Bartlett and J. A. Montgomery, Jr, “At what chain length do unbranched alkanes prefer folded conformations?” J. Phys. Chem. A, 10.1021/jp4121854 (2014).
512. T.P. Kelly, A. Perera, R.J. Bartlett, and J.C. Greer, “Monte Carlo configuration interaction with perturbation corrections for dissociation energies of first row diatomic molecules: C2, N2, O2, CO, and NO,” J. Chem. Phys. 140, 084114/1-10 (2014).
513. A. Melnichuk and R.J. Bartlett, “Relaxed active space: Fixing tailored-CC with high order cluster. Part II. J. Chem. Phys. 140, 064113/1-6 (2014).
514. P. Verma and R.J. Bartlett, “Increasing the applicability of DFT. IV. Consequences of ionization-potential improved exchange-correlation potentials,” J. Chem. Phys. 140, 18A534/1-11 (2014).
515. J.N. Byrd, V.F. Lotrich and R.J. Bartlett, “Correlation correction to configuration interaction singles from coupled cluster perturbation theory,” J. Chem. Phys. 140, 234108 (2014).
516. S. Maity, D. Parker, R. Kaiser, B. Ganoe, S. Fau, A. Perera, and R.J. Bartlett, “Gas-phase synthesis of boronylallene (H2CCCH(BO)) under single  collision conditions: A crossed molecular beams and computational study,” J. Phys. Chem. A 118, 3810-3819 (2014).
517. A. Perera, R. Molt, Jr., V.F. Lotrich, and R.J. Bartlett, “Singlet-triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods,” Theor. Chem. Acc. 133, 1514/1-13 (2014).
518. V. Rishi, A. Perera, and R.J. Bartlett, “Transition metal atomic multiplet states through the lens of single-reference coupled-cluster and the equation-of-motion coupled-cluster methods,” Theor. Chem. Acc. 133, 1515/1-10 (2014).
519. D. Bokhan, D.N. Trubnikov, M. Musial and R.J. Bartlett, “Equation-of-motion coupled cluster method for ionized states with partial inclusion of connected triples: Assessment of the accuracy in regular and explicitly-correlated approaches,” Chem. Phys. Letts. 610-611, 173-178 (2014).
520. H. Chen, A. Perera, T. Watson and R.J. Bartlett, “Theoretical study of low-lying excited states of HSX (X=F, Cl, Br, I),” Chem. Phys. Letts. 602, 34-39 (2014).
521. A. Ghosh, N. Vaval, S. Pal and R.J. Bartlett, “Complex absorbing potential based equation-of-motion coupled cluster method for the potential energy curve of CO2- anion,” J. Chem. Phys. 141, 164113 (2014).
522. R.W. Molt, Jr., A.M. Lecher, T. Clark, R.J. Bartlett, and N.G.J. Richards, “Facile Csp2-Csp2 bond cleavage in oxalic acid-derived radicals: Implications for catalysis by oxalate decarboxylase,” J. Am. Chem. Soc., 137, 3248-3252 (2015). 10.1021/ja510666r.
523. J.N. Byrd, N. Jindal, R.W. Molt, Jr., R.J. Bartlett, B.A. Sanders and V.F. Lotrich, “Molecular cluster perturbation theory. I. Formalism,” Mol. Phys. DOI: 10.1080/00268976.2015.1036145.
524. Y. Jin, A. Perera, V.F. Lotrich, and R.J. Bartlett, “Coupled cluster geometries and energies of C20 carbon cluster isomers: A new benchmark study,” Chem. Phys. Letts., 629, 76-80 (2015). doi: 10.1016/j.cplett 2015.04.006
525. A. Bazanté, E.R. Davidson, and R.J. Bartlett, “The benzene radical anion: A computationally demanding prototype for aromatic anions,” J. Chem. Phys. 142, 204304 (2015).
526. D. Bokhan, D.N. Trubnikov, and R.J. Bartlett, “Explicitly correlated similarity transformed equation –of-motion coupled cluster method,” J. Chem. Phys. 143, 074111 (2015).
527. J. Byrd, V. Rishi, A. Perera, and R.J. Bartlett, “Approximating electronically excited states with equation-of-motion linear coupled-cluster theory,” J. Chem. Phys.143, 164103/1-9 (2015).
528. Y. Jin, A. Perera and R.J. Bartlett, “Spectroscopic analysis of diphosphatriazolate anion (P2N3-) by coupled cluster methods as a step toward N5-,” Chem. Phys. Letts. 640, 68-71 (2015).
529. D. Claudino, R. Gargano, and R.J. Bartlett, “Coupled-cluster based basis sets for valence correlation calculations,” J. Chem. Phys. 144, 104106/1-11 (2016).
530. V. Rishi, A. Perera, and R.J. Bartlett, “Assessing the distinguishable cluster approximation based on the triple bond-breaking in the nitrogen molecule,” J. Chem. Phys. 144, 124117/1-14 (2016).
531. D. Bokan, D.N. Trubnikov, and R.J. Bartlett, “Electric multipole moments calculation with explicitly correlated coupled-cluster wave functions,” J. Chem. Phys. 144, 234107 (2016).
532. Y. Jin and R.J. Bartlett, “The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory,” J. Chem. Phys. 145, 034107/ 1-10 (2016).
533. P. Varma and R.J. Bartlett, “Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials,” J. Chem. Phys. 145, 034108/ 1-14 (2016).
534. J.N. Byrd, J.J. Lutz, Y. Jin, D.S. Ranasinghe, J.A. Montgomery, Jr., A. Perera, X.F. Duan, L.W. Burgraf, B.A. Sanders, and R.J. Bartlett,  “Predictive coupled-cluster isomer orderings for some SinCm (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks,” J. Chem. Phys. 145, 024312 (2016).
535.  J.T. Margraf, D. Claudino, and R.J. Bartlett, “Dtermination of consistent semiempirical one-centre integrals based on coupled-cluster theory,” Mol. Phys., 10.1080/00268976.2016.1200755 (2016).
536.  R.W. Molt, Jr., T. Watson, Jr., A.P. Bazanté, R.J. Bartlett, and N.G.J. Richards, “Gas phase RDX decomposition pathways using coupled cluster theory,” Phys, Chem. Chem. Phys. 18, 26069-26077 (2016).
537.  J.T. Margraf, P. Verma and R.J Bartlett, “Ionization potential optimized double-hybrid density functional approximations,” J. Chem. Phys. 145 (10) (2016). 10.1063/1.4962354
538. D. Bokan, D.N. Trubnikov, A. Perera, and R.J. Bartlett, “Explicitly-correlated coupled-cluster theory for static polarizabilities,” J. Chem. Phys. 145, 134104 (2016).
539. R.J. Bartlett and D. S. Ranasinghe. “The power of exact conditions in electronic structure theory,” Chem. Phys. Letts. 669, 54-70,(2017)
540. D. S. Ranasinghe, J. T. Margraf, Y. Jin, and R. J. Bartlett. “Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error?” J. Chem. Phys. 146( 3), 034102 (2017).
541. D. Bokhan, D.N. Trubnikov, A. Perera, and R.J. Bartlett. “Explicitly-correlated coupled cluster method for long-range dispersion coefficients.” Chem. Phys. Letts. 672, 133-136 (2017).
542. V. Rishi, A. Perera, M. Nooijen, and R.J. Bartlett, “Excited states from modified coupled cluster methods: Are they any better than EOM CCSD?” J. Chem. Phys. 146, 144104/1-12.